Pre-Prints

• Zi-Kui Liu and Shun-Li Shang, "Revealing symmetry-broken superconducting configurations by density functional theory", 2024. https://arxiv.org/abs/2404.00719 AND movies in https://doi.org/10.5281/zenodo.10900758
• Qi-Jun Hong and Zi-Kui Liu, "A generalized approach for rapid entropy calculation of liquids and solids", 2024. https://arxiv.org/abs/2403.19872
• Adam M. Krajewski, Allison M. Beese, Wesley F. Reinhart, Zi-Kui Liu, "Efficient Generation of Grids and Traversal Graphs in Compositional Spaces towards Exploration and Path Planning Exemplified in Materials", February 2024, arxiv.org/abs/2402.03528
• H. Ohmoto, U. Graham, Z.-K. Liu, Y. Tsukamoto, Y. Watanabe, H. Hamasaki, A. Chorney "Discovery of a 3.46 billion-year-old impact crater in Western Australia", January 2022. https://doi.org/10.1002/essoar.10505838.1

• Y. Wang, J. Paz Soldan Palma, S. L. Shang, L. Q. Chen, and Z. K. Liu. "Lorenz Number and Electronic Thermoelectric Figure of Merit: Thermodynamics and Direct DFT Calculations", 2020. https://arxiv.org/abs/2010.00664

• Shun-Li Shang, Shuang Lin, Michael C. Gao, Darrell G. Schlom, and Zi-Kui Liu, “Predictions and correlation analyses of Ellingham diagrams in binary oxides", 2023. http://arxiv.org/abs/2308.05837

In-Press

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2024

610. Wenjie Li, Lavanya Raman, Arindam Debnath, Marcia Ahn, Shuang Lin, Adam M. Krajewski, Shun-Li Shang, Shashank Priya, Wesley F. Reinhart, Zi-Kui Liu, and Allison M. Beese, “Design and validation of refractory alloys using machine learning, CALPHAD, and experiments”, Int. J. Refract. Met. Hard Mater. 121 (2024) 106673. https://doi.org/10.1016/j.ijrmhm.2024.106673

609. Zhening Yang, Hui Sun, Shun-Li Shang, Zi-Kui Liu, Allison M. Beese, “Effect of heat treatment on functionally graded 304L stainless steel to Inconel 625 fabricated by directed energy deposition”, Materialia 34 (2024) 102067. https://doi.org/10.1016/j.mtla.2024.102067

608. M. Withington, H. L. Devereux, C. Cockrell, A. M. Elena, I. T. Todorov, Z. K. Liu, S. L. Shang, J. S. McCloy, P. A. Bingham, and K. Trachenk, “Viscosity bounds in liquids with different structure and bonding types”, Phys. Rev. B 109 (2024) 094205. https://doi.org/10.1103/PhysRevB.109.094205

607. Jinhui Huang, Shuhong Liu, Martin Friák, Chengliang Qiu, Shun-Li Shang, Zi-Kui Liu, and Yong Du, "Theory-guided materials design of multiphase alloys with superior stiffness at finite temperatures", Acta Mater. 269 (2024) 119796. https://doi.org/10.1016/j.actamat.2024.119796

606. Beril Tonyali, Hui Sun, Brandon Bocklund, John Paul Borgonia, Richard A. Otis, Shun-Li Shang, Zi-Kui Liu, and Allison M. Beese, "Additively manufactured Ni-20Cr to V functionally graded material: computational predictions and experimental verification of phase formations", J. Alloys Compd. 985 (2024) 174011. https://doi.org/10.1016/j.jallcom.2024.174011

605. Jinglian Du, Zilin Zhang, Shun-Li Shang, Ang Zhang, Yi Wang, Shoumei Xiong, Zi-Kui Liu, and Feng Liu, “Underpinnings behind the Magnetic Order-to-Disorder Transition and Property Anomaly of Disproportionated Insulating SmNiO3", Acta Mater. 268 (2024) 119783. https://doi.org/10.1016/j.actamat.2024.119783

604. Hui Sun, Chuangye Wang, Shun-Li Shang, Allison M. Beese, Ji-Cheng Zhao, and Zi-Kui Liu, “Thermodynamic modeling of Fe-Nb and Fe-Nb-Ni systems supported by first-principles calculations and diffusion-multiple measurements", Acta Mater. 268 (2024) 119747. https://doi.org/10.1016/j.actamat.2024.119747

603. Zi-Kui Liu, Nigel L. E. Hew, and Shun-Li Shang, “Zentropy theory for accurate prediction of free energy, volume, and thermal expansion without fitting parameters”, Microstructures 4 (2024) 2024009. arxiv.org/abs/2310.06527 or https://dx.doi.org/10.20517/microstructures.2023.56

602. Xi Li, Ruixiang Zhu, Jinhua Xin, Minsi Luo, Shun-Li Shang, Zi-Kui Liu, Chongshan Yin, Ken-Ichi Funakoshi, Rian Johannes Dippenaar, Yuji Higo, Ayumi Shiro, Mark Reid, Takahisa Shobu, Koichi Akita, Wei-Bing Zhang, and Klaus-Dieter Liss, "Phase transformation and equation of state in Ti-45Al alloys under high pressure", CALPHAD 84 (2024) 102641. https://doi.org/10.1016/j.calphad.2023.102641

601. Bo Pan, Hui Sun, Dongyue Xie, Shun-Li Shang, Nan Li, Blair E. Carlson, Yumeng Li, Zi-Kui Liu, and Jingjing Li, “Influence of accelerated corrosion on Al/steel RSW joints by in situ compression tests”, Mater. Sci. Engineer. A 889 (2024) 145851. https://doi.org/10.1016/j.msea.2023.145851

2023

600. Zi-Kui Liu, Building materials genome from ground‐state configuration to engineering advance, Mater. Genome Eng. Adv. (2023) e15. arxiv.org/abs/2309.09821 | doi.org/10.1002/mgea.15

599. Jinglian Du, Yu Liu, Zilin Zhang, Shun-Li Shang, Hao Li, Zi-Kui Liu, and Feng Liu, “Deformation behaviors in light of dislocation core characteristics with respect to the compositional-dependent misfit potentials of aluminum alloys”, J. Mater. Res. Technol. 27 (2023) 4366-4377. https://doi.org/10.1016/j.jmrt.2023.10.237

598. Xiaoyu Chong, Wei Yu, Yingxue Liang, Shun-Li Shang, Chao Li, Aimin Zhang, Yan Wei, Xingyu Gao, Yi Wang, Jing Feng, Li Chen, Haifeng Song, Zi-Kui Liu, “Understanding oxidation resistance of Pt-based alloys through computations of Ellingham diagrams with experimental verifications”, J. Mater. Informatics 3 (2023) 21. https://doi.org/10.20517/jmi.2023.17

597. Songge Yang, Yi Wang, Zi-Kui Liu, Brajendra Mishra, and Yu Zhong, "Ab initio modeling on the Thermodynamic and temperature-dependent elastic properties of subsystems of the FCC FeNiCoCr medium entropy alloys (MEAs)", Acta Mater. 260 (2023) 119341. https://doi.org/10.1016/j.actamat.2023.119341

596. Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund, Richard Otis, Max Poschmann, Markus Piro, Shayan Shahbazi, Tatiana G. Levitskaia, Shenyang Hu, Nathan D. Smith, Yi Wang, Hojong Kim, Zi-Kui Liu, and Shun-Li Shang, “Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI”, CALPHAD 83 (2023) 102618. https://doi.org/10.1016/j.calphad.2023.102618 See also: https://doi.org/10.5281/zenodo.6471272 AND http://arxiv.org/abs/2204.09111

595. Arindam Debnath, Lavanya Raman, Wenjie Li, Adam M. Krajewski, Marcia Ahn, Shuang Lin, Shun-Li Shang, Allison M. Beese, Zi‑Kui Liu, and Wesley F. Reinhart, “Comparing forward and inverse design paradigms: A case study on refractory high-entropy alloys”, J. Mater. Res. 38 (2023) 1407-4117. https://doi.org/10.1557/s43578-023-01122-6

594. Zhening Yang, Hui Sun, Zi-Kui Liu, and Allison M. Beese, “Design methodology for functionally graded materials: Framework for considering cracking”, Additive Manuf. 73 (2023) 103672. https://doi.org/10.1016/j.addma.2023.103672

593. J. You, C. Wang, S. L. Shang, Y. P. Gao, H. Ju, H. Ning, Y. Wang, Z. K. Liu, and H. Y. Wang, “Ordering in liquid and its heredity impact on phase transformation of Mg-Al-Ca alloys”, J. Magnesium Alloys 11 (2023) 2006-2017. https://doi.org/10.1016/j.jma.2021.11.024

592. G. B. Olson and Z. K. Liu, "Genomic materials design: CALculation of PHAse Dynamics", CALPHAD. 82 (2023) 102590, doi.org/10.1016/j.calphad.2023.102590, arxiv.org/abs/2305.05060

591. Yu Zhong, Richard Otis, Scott McCormack, Wei Xiong, and Zi-Kui Liu, “Summary report of CALPHAD GLOBAL, 2021”, CALPHAD 81 (2023) 102527. https://doi.org/10.1016/j.calphad.2022.102527

590. Songge Yang, Yi Wang, Zi-Kui Liu, and Yu Zhong, “Ab initio studies on structural and thermodynamic properties of magnetic Fe”, Comput. Mater. Sci. 227 (2023) 112299. https://doi.org/10.1016/j.commatsci.2023.112299

589. Zi-Kui Liu, “Thermodynamics and its prediction and CALPHAD modeling: Review, state of the art, and perspectives”, CALPHAD 82 (2023) 102580. https://doi.org/10.1016/j.calphad.2023.102580

588. Qian-Xin Long, Jingjing Zhou, Jialin Yan, Yong Du, Jianqiu Deng, Qingrong Yao, Huaiying Zhou, Shun-Li Shang, and Zi-Kui Liu, “Experimental isothermal section of the system Cr-Nb-Ru at 1100C”, J. Alloys Compd. 962 (2023) 171090. https://doi.org/10.1016/j.jallcom.2023.171090

587. Nathan D. Smith, Stephen Lombardo, Shun-Li Shang, Zi-Kui Liu, and Hojong Kim, “Determination of Kinetic Properties of Ni(II) Ions in Molten LiF-NaF-KF via Voltammetry”, J. Electrochem. Soc. 170 (2023) 066505. https://doi.org/10.1149/1945-7111/acd6c1

586. Hui Sun, Shun-Li Shang, Rushi Gong, Brandon J. Bocklund, Allison M. Beese, and Zi-Kui Liu, "Thermodynamic modeling of the Nb-Ni system with uncertainty quantification using PyCalphad and ESPEI", CALPHAD 82 (2023) 102563. https://doi.org/10.1016/j.calphad.2023.102563

585. A. Leineweber, M. Hoppe, S. Martin, C. Schimpf, S. L. Shang, and Z. K. Liu, “Stacking-disordered CoSn3 and tetragonally stacked CoSn4 formed during solid-state interdiffusion of Co and Sn”, Intermetallics 160 (2023) 107957. https://doi.org/10.1016/j.intermet.2023.107957

584. Adnan Eghtesad, Qixiang Luo, Shun-Li Shang, Ricardo A. Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. Beese, “Machine learning-enabled identification of micromechanical stress and strain hotspots predicted via dislocation density-based crystal plasticity simulations”, Int. J. Plasticity 166 (2023) 103646. https://doi.org/10.1016/j.ijplas.2023.103646

583. Yu Liu, Jinglian Du, Shun-Li Shang, Ang Zhang, Shoumei Xiong, Zi-Kui Liu, and Feng Liu, "Insights into Plastic Deformation Mechanisms of Austenitic Steel by Coupling Generalized Stacking Fault Energy and Semi-Discrete Variational Peierls-Nabarro Model", Prog. Nat. Sci.: Mater. Int. 33 (2023) 83-91. https://doi.org/10.1016/j.pnsc.2023.02.006

582. Z.-K. Liu, S.-L. Shang, J. Du, and Y. Wang, "Parameter-free prediction of phase transition in PbTiO3 through combination of quantum mechanics and statistical mechanics", Scr. Mater. 232 (2023) 115480. https://doi.org/10.1016/j.scriptamat.2023.115480; See also: https://arxiv.org/abs/2203.16422

581. Kathy Azizie, Felix V. E. Hensling, Cameron A. Gorsak, Yunjo Kim, Naomi A. Pieczulewski, Daniel M. Dryden, M. K. Indika Senevirathna, Selena Coye, Shun-Li Shang, Jacob Steele, Patrick Vogt, Nicholas A. Parker, Yorick A. Birkhölzer, Jonathan P. McCandless, Debdeep Jena, Huili G. Xing, Zi-Kui Liu, Michael D. Williams, Andrew J. Green, Kelson Chabak, David A. Muller, Adam T. Neal, Shin Mou, Michael O. Thompson, Hari P. Nair, and Darrell G. Schlom, “Silicon-doped β-Ga2O3 films grown at 1 μm/h by suboxide molecular-beam epitaxy”, APL Mater. 11 (2023) 041102. https://doi.org/10.1063/5.0139622

580. Jorge Paz Soldan Palma, XiaoYu Chong, Yi Wang, Shun-Li Shang, and Zi-Kui Liu, “Thermodynamic re-modeling of the Yb-Sb system aided by first-principles calculations”, CALPHAD 81 (2023) 10254. https://doi.org/10.1016/j.calphad.2023.102541

579. Mingqing Liao, Hongshun Gong, Nan Qu, Fengjiang Wang, Jingchuan Zhu, Zi-Kui Liu, "CALPHAD aided mechanical properties screening in full composition space of NbC-TiC-VC-ZrC ultra-high temperature ceramics", International Journal of Refractory Metals and Hard Materials 113 (2023) 106191. https://doi.org/10.1016/j.ijrmhm.2023.106191

578. Yi Wang, Yihuang Xiong, Tiannan Yang, Yakun Yuan, Shun-Li Shang, Zi-Kui Liu, Venkatraman Gopalan, Ismaila Dabo, and Long-Qing Chen, "Thermodynamic and electron-transport properties of Ca3Ru2O7 from first-principles phonon calculations and Boltzmann transport theory", Phys. Rev. B 107 (2023) 035118. https://doi.org/10.1103/PhysRevB.107.035118

577. Hui Xue, Yongfeng Liang, Hui Peng, Yanli Wang, Shun-Li Shang, Zi-Kui Liu, and Junpin Lin, “An additively manufactured γ-based high Nb-TiAl composite via coherent interface regulation”, Scr. Mater. 223 (2023) 115102. https://doi.org/10.1016/j.scriptamat.2022.115102

576. S. L. Shang, Y. Wang, and Z. K. Liu, “Quantifying the degree of disorder and associated phenomena in materials through zentropy: Illustrated with Invar Fe3Pt”, Scr. Mater. 225 (2023) 115164. https://doi.org/10.1016/j.scriptamat.2022.115164

2022

575. Z. K. Liu, Y. Wang, and S. L. Shang, "Zentropy theory for positive and negative thermal expansion", J. Phase Equilibria Diffus. 43 (2022) 598-605. https://doi.org/10.1007/s11669-022-00942-z

Penn State and Phys.org News: "Novel theory of entropy may solve materials design issues", March 16, 2022, by Jamie Oberdick. https://www.psu.edu/news/materials-research-institute/story/novel-theory-entropy-may-solve-materials-design-issues; AND https://phys.org/news/2022-03-theory-entropy-materials-issues.amp

574. Jiawen You, Jie Pan, Shun-Li Shang, Xiang Xu, Zhenjing Liu, Jingwei Li, Hongwei Liu, Ting Kang, Mengyang Xu, Shaobo Li, Deqi Kong, Wenliang Wang, Zhaoli Gao, Xing Zhou, Tianyou Zhai, Zi-Kui Liu, Jang-Kyo Kim, and Zhengtang Luo, “Salt-assisted selective growth of H-phase monolayer VSe2 with apparent hole transport behavior”, Nano Lett. 22 (2022) 10167-10175. https://doi.org/10.1021/acs.nanolett.2c04133

573. Rushi Gong, Shun-Li Shang, Hui Sun, Michael J. Janik, and Zi-Kui Liu, “Thermodynamics in the Pd-Zn system and its implication to tailor catalysts”, CALPHAD 79 (2022) 102491. https://doi.org/10.1016/j.calphad.2022.102491

572. Austin Ross, Shun-Li Shang, Huazhi Fang, Greta Lindwall, Xuan L. Liu, Wei Zhao, Brian Gleeson, Michael C. Gao, and Zi-Kui Liu, “Tailoring critical Al concentration to form external Al2O3 scale on Ni-Al alloys by computational approach”, J. Am. Ceram. Soc. 105 (2022) 7770-7777. https://doi.org/10.1111/jace.18707

571. Mingqing Liao, Yi Wang, Fengjiang Wang, Jingchuan Zhu, and Zi-Kui Liu, "Unexpected low thermal expansion coefficients of pentadiamond", Phys. Chem. Chem. Phys. 24 (2022) 23561. https://doi.org/10.1039/D2CP03031D

570. Adnan Eghtesad, John D. Shimanek, Shun-Li Shang, Ricardo Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. Beese, “Density functional theory-informed dislocation density hardening within crystal plasticity: Application to modeling deformation of Ni polycrystals”, Comput. Mater. Sci. 215 (2022) 111803. https://doi.org/10.1016/j.commatsci.2022.111803

569. Yi Wang, Frederick Lia, Ke Wang, Kevin McNamara, Yanzhou Ji, Xiaoyu Chong, Shun-Li Shang, Zi-Kui Liu, Richard P. Martukanitz, and Long-Qing Chen, "A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718", Acta Mater. 240 (2022) 118331. https://doi.org/10.1016/j.actamat.2022.118331

568. Bo Pan, Hui Sun, Shun-Li Shang, Mihaela Banu, Pei-chung Wang, Blair E. Carlson, Zi-Kui Liu, and Jingjing Li, "Understanding formation mechanisms of intermetallic compounds in dissimilar Al/steel joint processed by resistance spot welding", J. Manuf. Process. 83 (2022) 212-222. https://doi.org/10.1016/j.jmapro.2022.08.062

567. J. L. Du, O. I. Malyi, S. L. Shang, Y. Wang, X. G. Zhao, F. Liu, A. Zunger, and Z. K. Liu, "Density functional thermodynamic description of spin, phonon and displacement degrees of freedom in antiferromagnetic-to-paramagnetic phase transition in YNiO3", Mater. Today Phys. 27 (2022) 100805. https://doi.org/10.1016/j.mtphys.2022.100805

566. Zhaoxin Yu, Shun-Li Shang, Kiseuk, Ann, Daniel T. Marty, Ruozhu Feng, Mark H. Engelhard, Zi-Kui Liu, and Dongping Lu, “Enhancing moisture stability of sulfide solid-state electrolytes by reversible amphipathic molecular coating”, ACS Appl. Mater. Interfaces 14 (2022) 32035–32042. https://doi.org/10.1021/acsami.2c07388

565. J. D. Shimanek, S. L. Shang, A. M. Beese, and Z. K. Liu, "Insight into ideal shear strength of Ni-based dilute alloys using first-principles calculations and correlational analysis", Comput. Mater. Sci. 212 (2022) 111564. https://doi.org/10.1016/j.commatsci.2022.111564

564. H. Xue, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, “Atomic-scale unveiling of strengthening in interstitial solid soluted Nb-rich TiAl alloys”, J Alloys Compd. 917 (2022) 165484. https://doi.org/10.1016/j.jallcom.2022.165484

563. A. Dasgupta, H. R. He, R. S. Gong, S. L. Shang, E. K. Zimmerer, R. J. Meyer, Z. K. Liu, M. J. Janik, and R. M. Rioux, “Atomic Control of Active Site Ensembles in Ordered Alloys to Enhance Hydrogenation Selectivity”, Nature Chem. 14 (2022) 523-529. https://doi.org/10.1038/s41557-021-00855-3

C&EN (Chemical & Engineering) News for Nat. Chem. paper: Customizing alloy catalysts for hydrogenation, by Mitch Jacoby, February 27, 2022, Volume 100, Issue 8, https://cen.acs.org/synthesis/catalysis/Customizing-alloy-catalysts-hydrogenation/100/i8

562. S. Im, S. L. Shang, N. D. Smith, A. M. Krajewski, T. Lichtenstein, H. Sun, B. J. Bocklund, Z. K. Liu, and H. J. Kim, “Thermodynamic properties of the Nd-Bi system via emf measurements, DFT calculations, machine learning, and CALPHAD modeling”, Acta Mater. 223 (2022) 117448. https://doi.org/10.1016/j.actamat.2021.117448

561. J. D. Shimanek, S. P. Qin, S. L. Shang, Z. K. Liu, and A. M. Beese, "Predictive crystal plasticity modeling of single crystal nickel based on first-principles calculations", JOM 74 (2022) 1423-1434. https://doi.org/10.1007/s11837-022-05175-6; Also available at http://arxiv.org/abs/2002.08552

560. A. M. Krajewski, J. W. Siegel, J. C. Xu, and Z. K. Liu, "Extensible Structure-Informed Prediction of Formation Energy with Improved Accuracy and Usability employing Neural Networks", Comput. Mater. Sci. 208 (2022) 111254; https://doi.org/10.1016/j.commatsci.2022.111254. Also available at https://arxiv.org/abs/2008.13654

559. W. Y. Wang, J. L. Yin, Z. X. Chai, X. Chen, W. P. Zhao, J. Q. Lu, F. Sun, Q. G. Jia, X. Y. Gao, B. Tang, X. D. Hui, H. F. Song , F. Xue , Z. K. Liu, J. S. Li. "Big data assisted digital twin for smart design and manufacturing of advanced materials: From atom to product", Journal of Materials Informatics, 2022, 2:1, https://doi.org/10.20517/jmi.2021.11

558. J. Lachmann, M. J. Kriegel, A. Leineweber, S. L. Shang, and Z. K. Liu, "Thermodynamic re-modelling of the Cu–Nb–Sn system: Integrating the nausite phase", CALPHAD 77 (2022) 102409. https://doi.org/10.1016/j.calphad.2022.102409

557. M. Ostrowska, P. Riani, B. Bocklund, Z. K. Liu, and G. Cacciamani, "Thermodynamic modeling of the Al-Co-Cr-Fe-Ni high entropy alloys supported by key experiments", J. Alloys Compd. 897 (2022) 162722. https://doi.org/10.1016/j.jallcom.2021.162722

556. S. Y. Hu, Y. L. Li, S. L. Shang, Z. K. Liu, D. Burkes, and D. J. Senor, “Microstructure-dependent rate theory model of defect segregation and phase stability in irradiated polycrystalline LiAlO2”, Modelling Simul. Mater. Sci. Eng. 30 (2022) 025005. https://doi.org/10.1088/1361-651X/ac4001

555. Zi-Kui Liu, "Theory of Cross Phenomena and Their Coefficients Beyond Onsager Theorem", Mater. Res. Lett. 10 (2022) 393–439. https://doi.org/10.1080/21663831.2022.2054668

2021

554. S. L. Shang, H. Sun, B. Pan, Y. Wang, A. M. Krajewski, M. Banu, J. J. Li, and Z. K. Liu, “Forming mechanism of equilibrium and non-equilibrium metallurgical phases in dissimilar aluminum/steel (Al-Fe) joints”, Sci. Reports 11 (2021) 24251. https://doi.org/10.1038/s41598-021-03578-0

553. A. Leineweber, M. H. Wetzel, S. Martin, S. L. Shang, and Z. K. Liu, “Preparation of CoGe2-type NiSn2 at 10 GPa”, Z. Naturforsch. B 76 (2021) 707-718. https://doi.org/10.1515/znb-2021-0115

552. S. Yang, Y. Wang, Z. K. Liu, Y. Zhong, Ab initio simulations on the pure Cr lattice stability at 0K: Verification with the Fe-Cr and Ni-Cr binary systems, CALPHAD. 75 (2021) 102359. https://doi.org/10.1016/J.CALPHAD.2021.102359

551. Y. Wang, M. Q. Liao, B. J. Bocklund, P. Gao, S. L. Shang, H. J. Kim, A. M. Beese, L. Q. Chen, and Z. K. Liu, “DFTTK: Density functional theory toolkit for high-throughput lattice dynamics calculations”, CALPHAD 75 (2021) 102355. https://doi.org/10.1016/j.calphad.2021.102355

550. B. Pan, H. Sun, S. L. Shang, W. L. Wen, M. Banu, J. C. Simmer, B. E. Carlson, N. N. Chen, Z. K. Liu, Z. Y. Zheng, P. F. Wang, and J. J. Li, “Corrosion behavior in aluminum/galvanized steel resistance spot welds and self-piercing riveting joints in salt spray environment”, J. Manuf. Process. 70 (2021) 608-620. https://doi.org/10.1016/j.jmapro.2021.08.052

549. L. Guo,* S. L. Shang*, N. Campbell, P. G. Evans, M. Rzchowski, Z. K. Liu, and C. B. Eom, “Searching for a route to in situ synthesis of epitaxial Pr2Ir2O7 thin films guided by thermodynamic calculations”, npj Comput. Mater. 7 (2021) 144. *Equally contributed. https://doi.org/10.1038/s41524-021-00610-9

548. Debnath, A., Krajewski, A. M., Sun, H., Lin, S., Ahn, M., Li, W., Beese, A. M., Priya, S., Shang, S. L., Singh, J., Liu, Z.-K. & Reinhart, W. F. "Generative deep learning as a tool for inverse design of highentropy refractory alloys", J. Mater. Informatics, 2021 1:3, https://doi.org/10.20517/jmi.2021.05

547. Zi-Kui Liu: Comments on "Thermodiffusion: The physico-chemical mechanics view. J. Chem. Phys. 154, 024112 (2021)", Journal of Chemical Physics, Vol.155, Issue 8, https://doi.org/10.1063/5.0055842

546. X. Y. Chong, J. Paz Soldan Palma, Y. Wang, S. L. Shang, F. Drymiotis, V. A. Ravi, K. E. Star, J.-P. Fleurial, and Z. K. Liu, “Thermodynamic properties of the Yb-Sb system predicted from first-principles calculations”, Acta Mater 217 (2021) 117169. https://doi.org/10.1016/j.actamat.2021.117169

545. L.D. Bobbio, B. Bocklund, Z.-K. Liu, A.M. Beese, "Tensile behavior of stainless steel 304L to Ni-20Cr functionally graded material: experimental characterization and computational simulations", Materialia 18 (2021) 101151. https://doi.org/10.1016/j.mtla.2021.101151

544. M. Q. Liao, Y. Liu, Y. Wang, F. Zhou, N. Qu, T. Y. Han, D. N. Yang, Z. H. Lai, Z. K. Liu, and J. C. Zhu, "Revisiting the third-order elastic constants of diamond: the higher-order effect", Diamond and Related Materials 117 (2021) 108490. https://doi.org/10.1016/j.diamond.2021.108490

543. W. Y. Wang, T. Zhao, C. Zou, H. Kim, S.-L. Shang, Y. Wang, S. Yang, Q. Feng, X. Hui, L. J. Kecskes, J. Li, and Z. K. Liu, “Site occupation and structural phase transformation of the (010) antiphase boundary in boron-modified L12 Ni3Al”, JOM 73 (2021) 2285-2292. https://doi.org/10.1007/s11837-021-04740-9

542. X. Y. Chong, S. L. Shang, A. M. Krajewski, J. D. Shimanek, W. H. Du, Y. Wang, J. Feng, D. W. Shin, A. M. Beese, and Z. K. Liu, “Correlation analysis of materials properties by machine learning: Illustrated with stacking fault energy from first-principles calculations in dilute fcc-based alloys”, J. Phys.: Conden. Matter 33 (2021) 295702. https://doi.org/10.1088/1361-648X/ac0195

541. R. Otis, B. Bocklund, Z.-K. Liu, "Sensitivity estimation for calculated phase equilibria," J. Mater. Res. 36 (2021) 140-150, Invited Feature Paper, https://doi.org/10.1557/jmr.2020.269

540. L. P. Zhu, J. Wang, C. C. Dong, S. L. Shang, Y. Du, Z. K. Liu, S. Y. Zhang, "Understanding the surface adsorption and oxidation of cubic Cr0.5Al0.5N by first-principles calculations", Comput. Mater. Sci. 196 (2021) 110518. https://doi.org/10.1016/j.commatsci.2021.110518

539. C. Wang, S. L. Shang, J. You, B. Bocklund, Y. Wang, H. Y. Wang, and Z. K. Liu, “Understanding the effect of oxygen on the glass-forming ability of Zr43Cu43Al7Be7 bulk metallic glass by ab initio molecular dynamics simulations”, Metall. Mater. Trans. A 52 (2021) 2501-2511. https://doi.org/10.1007/s11661-021-06242-4

538. K. M. Bussard, C. M. Gigliotti, B. M. Adair, J. Snyder, N. T. Gigliotti, W. S. Loc, Z. R. Wilczynski, Z. K. Liu, K. Meisel, C. Zemanek, A. M. Mastro, A. B. Shupp, C. McGovern, G. L. Matters, and J. H. Adair, “Preferential uptake of antibody targeted calcium phosphosilicate nanoparticles by metastatic triple negative breast cancer cells in co-cultures of human metastatic breast cancer cells plus bone osteoblasts”, Nanomedicine-NBM 34 (2021) 102383. https://doi.org/10.1016/j.nano.2021.102383

537. L. P. Zhu, J. Wang, C. C. Dong, Y. Du, S. L. Shang, Z. K. Liu, "Stability, elastic and electronic properties of Ta2N by first-principles calculations", Crystals 2021 (11) 445. https://doi.org/10.3390/cryst11040445

536. Q. N. Gao, J. Wang, Y. Du, S. L. Shang, Z. K. Liu, and Y. J. Liu, "Diffusivity and viscosity of Al1-xMgx melts from ab initio molecular dynamics simulations", J. Min. Metall. Sect. B 57 (2021) 31-40, https://doi.org/10.2298/JMMB200807037G

535. J. L. Du, S. L. Shang, Y. Wang, A. Zhang, S. M. Xiong, F. Liu, and Z. K. Liu, “Underpinned exploration for magnetic structure, lattice dynamics, electronic properties and disproportionation of yttrium nickelate”, AIP Advances 11 (2021) 015028, https://doi.org/10.1063/5.0039186

534. P. Vogt, F. V. E. Hensling, K. Azizie, C. S. Chang, D. Turner, J. Park, J. P. McCandless, H. Paik, B. J. Bocklund, G. Hoffman, O. Bierwagen, D. Jena, H. G. Xing, S. Mou, D. A. Muller, S. L. Shang, Z. K. Liu, and D. G. Schlom, “Adsorption-Controlled Growth of Ga2O3 by Suboxide Molecular-Beam Epitaxy”, APL Mater. 9, (2021) 031101 (This is a Featured Article). https://doi.org/10.1063/5.0035469

533. I. V. Belova, Z. K. Liu, and G. E. Murch, "Exact Phenomenological Theory for Thermotransport in a Solid Binary Alloy", Philos. Mag. Lett. 101 (2021) 123-131., https://doi.org/10.1080/09500839.2020.1871088

532. S. Qin, T. C. Novak, M. K. Vailhe, Z.-K. Liu, A. M. Beese, "Plasticity and fracture behavior of Inconel 625 manufactured by laser powder bed fusion: comparison between as-built and stress relieved conditions", Mater. Sci. Eng. A, 140808 (2021), https://doi.org/10.1016/j.msea.2021.140808

531. Susan B. Sinnott and Zi-Kui Liu, “Predicted Advances in the Design of New Materials", The Bridge, Volume 50 Issue S p.147-149, National Academy of Engineering, March 2021, https://www.nae.edu/244832/The-Bridge-50th-Anniversary-Issue

530. Mingqing Liao, Yong Liu, Shun-Li Shang, Fei Zhou, Nan Qu, Yichuan Chen, Zhonghong Lai, Zi-Kui Liu, Jingchuan Zhu, “Elastic3rd: A tool for calculating third-order elastic constants from first-principles calculations", Computer Physics Communications 261 (2021) 107777, doi.org/10.1016/j.cpc.2020.107777

529. C. Zou, J. Li, W. Y. Wang, Y. Zhang, D. Lin, R. Yuan, X. Wang, B. Tang, J. Wang, X. Gao, H. Kou, X. Hui, X. Zeng, M. Qian, H. Song, Z. K. Liu, D. Xu, Integrating data mining and machine learning to discover high-strength ductile titanium alloys. Acta Mater. 202, 211–221 (2021). https://doi.org/10.1016/j.actamat.2020.10.056

2020

528. K. Y. Zhang, T. Wang, X. Q. Pang, F. Han, S. L. Shang, N. T. Hung, A. R. T. Nugraha, Z. K. Liu, M. D. Li, R. Saito, and S. X. Huang, "Anisotropic Fano resonance in a Weyl semimetal candidate LaAlSi", Phys. Rev. B 102 (2020) 235162. https://doi.org/10.1103/PhysRevB.102.235162

527. Ma, Y., Edgeton, A., Paik, H., Faeth, B. D., Parzyck, C. T., Pamuk, B., Shang, S., Liu, Z. K., Shen, K. M., Schlom, D. G. & Eom, C. Realization of Epitaxial Thin Films of the Topological Crystalline Insulator Sr3SnO. Adv. Mater. 32, 2000809 (2020) https://doi.org/10.1002/adma.202000809

526. S. Zomorodpoosh, B. Bocklund, A. Obaied,. R.A. Otis, Z.-K. Liu, I. Roslyakova, "Statistical approach for automated weighting of datasets: Application to heat capacity data", CALPHAD 71 (2020), 101994, https://doi.org/10.1016/j.calphad.2020.101994

525. Liu, Z.-K. Computational thermodynamics and its applications. Acta Mater. 200, 745–792 (2020), https://doi.org/10.1016/j.actamat.2020.08.008

524. K. M. Adkison, S. L. Shang, B. J. Bocklund, D. Klimm, D. G. Schlom, and Z. K. Liu, “Suitability of Binary Oxides for Molecular-Beam Epitaxy Source Materials: A Comprehensive Thermodynamic Analysis”, APL Mater. 8 (2020) 081110, https://doi.org/10.1063/5.0013159, The paper was selected as a Featured Article and also the Cover Image of APL Materials (volume 8, issue 8, 2020), https://aip.scitation.org/action/showLargeCover?doi=10.1063%2Fapm.2020.8.issue-8, Supplementary Information: https://aip.scitation.org/doi/suppl/10.1063/5.0013159

523. B. Li, S, L. Shang, J. W. Zhao, D. M. Itkis, X. X. Jiao, C. F. Zhang, Z. K. Liu, and J. X. Song, “Metastable trigonal SnP: A promising anode material for potassium-ion battery”, Carbon, 168 (2020), 468-474 https://doi.org/10.1016/j.carbon.2020.03.048

522. B. Bocklund, L.D. Bobbio, R.A. Otis, A.M. Beese, Z.-K. Liu, Experimental validation of Scheil-Gulliver simulations for gradient path planning in additively manufactured functionally graded materials, Materialia, Volume 11, June 2020, 100689, https://doi.org/10.1016/j.mtla.2020.100689

521. N. Smith, J. Paz Soldan Palma, Y. Kong, Z. K. Liu, H. Kim, Thermodynamic properties of Sr-Sn alloy electrodes via emf measurements and thermal analysis, Journal of The Electrochemical Society, Volume 167, Number 8, May 2020, https://doi.org/10.1149/1945-7111/ab8de1

520. W. Y. Wang, B. Gan, D. Y. Lin, J. Wang, Y. G. Wang, B. Tang, H. C. Kou, S. L. Shang, Y. Wang, X. Y. Gao, H. F. Song, X. D. Hui, L. J. Kecskes, Z. H. Xia, K. A. Dahmen, P. K. Liaw, J. S. Li, and Z. K. Liu, “High-throughput investigations of configurational-transformation-dominated serrations in CuZr/Cu nanolaminates”, J. Mater. Sci. Technol., Volume 53, September 2020, Pages 192-199 https://doi.org/10.1016/j.jmst.2020.04.024

519. W. Y. Wang, B Tang, D. Y Lin, C. X. Zou, Y. Zhang, S. L. Shang, Q. M. Guan, J. Gao, L. T. Fan, H. C. Kou, H. F. Song, J. J. Ma, X. D. Hui, M. Gao, Z. K. Liu, and J. S. Li, A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insights into atomic and electronic building blocks. Journal of Materials Reserch. Volume 35, Issue 8, April 2020, pp. 872-889, https://doi.org/10.1557/jmr.2020.43

518. W. Y. Wang, P. X. Li, D. Y. Lin, B. Tang, J. Wang, Q. M. Guan, Q. Ye, H. X. Dai, J. Gao, H. C. Kou, H. F. Song, F. Zhou, J. J. Ma, Z. K. Liu, J. S. Li and W. M. Liu, DID Code – A bridge connecting materials genome engineering database and inheritable integrated intelligence manufacturing. Engineering, Volume 6, Issue 6, June 2020, Pages 612-620 https://doi.org/10.1016/j.eng.2020.05.001

517. Zi-Kui Liu, “View and Comments on Data Ecosystem: Ocean of Data”, Engineering, Vol 6, Issue 6 (2020) p. 604-608, https://doi.org/10.1016/j.eng.2020.04.009, in Chinese at http://www.engineering.org.cn/ch/10.1016/j.eng.2020.04.009

516. J. B. Ma, S. L. Shang, H. J. Kim, and Z. K. Liu, “An ab initio molecular dynamics exploration of associates in Ba-Bi liquid with strong ordering trends”, Acta Mater. 190 (2020) 81-92 https://doi.org/10.1016/j.actamat.2020.03.024,

515. A. Obaied, B. Bocklund, S. Zomorodpoosh, L. Zhang, R. Otis, Z.-K. Liu, I. Roslyakova, "Thermodynamic re-assessment of pure chromium using modified segmented regression model", CALPHAD 69 (2020) 101762. https://doi.org/10.1016/j.calphad.2020.101762,

514. R. Zhao, H. Kim, J. Stapleton, Z. K. Liu, and J. Robinson, "Freestanding ultra-thin silica", AIP Advances 10 (2020) 025126. https://doi.org/10.1063/1.5136232,

513. K. Y. Zhang, X. Q. Pang, T. Wang, F. Han, S. L. Shang, N. T. Hung, A. R. T. Nugraha, Z. K. Liu, M. D. Li, R. Saito, and S. X. Huang, “Anomalous phonon-mode dependence in polarized Raman spectroscopy of the topological Weyl semimetal TaP”, Phys. Rev. B 101 (2020) 014308. https://doi.org/10.1103/PhysRevB.101.014308,

512. A. Leineweber, M.J. Kriegel, B. Distl, S. Martin, V. Klemm, S. L. Shang, and Z.-K. Liu, “An orthorhombic D022-like precursor to Al8Mo3 in the Al-Mo-Ti system”, J. Alloys Compd. 823 (2020) 153807. https://doi.org/10.1016/j.jallcom.2020.153807,

511. X. Y. Chong, P. W. Guan, Y. Wang, S. L. Shang, J. Paz Soldan Palma, F. Drymiotis, R. Vilapanur, S. Kurt, J. P. Fleurial and Z. K. Liu, “Correction to: Understanding the Intrinsic PType Behavior and Phase Stability of Thermoelectric Mg3Sb2”, ACS Appl. Energy Mater 3 (2020) 1249-1252. https://doi.org/10.1021/acsaem.9b02229,

510. N. N. Chen, H. A. Khan, Z. X. Wan, J. Lippert, H. Sun, S. L. Shang, Z. K. Liu, and J. J. Li, “Microstructural characteristics and crack formation in additively manufactured bimetal material of 316L stainless steel and Inconel 625”, Additive Manufacturing 32 (2020) 101037. https://doi.org/10.1016/j.addma.2020.101037,

509. S. L. Shang, J. Shimanek, S. P. Qin, Y. Wang, A. M. Beese, and Z. K. Liu, “Unveiling dislocation characteristics in Ni3Al from stacking fault energy and ideal strength: A first-principles study via pure alias shear deformation”, Phys. Rev. B 101 (2020) 024102. https://doi.org/10.1103/PhysRevB.101.024102

508. K. F. Wang, S. L. Shang, Y. X. Wang, A. Vivek, G. Daehn, Z. K. Liu, and J. J. Li, “Unveiling non-equilibrium metallurgical phases in dissimilar Al-Cu joints processed by vaporizing foil actuator welding”, Mater. Design 186 (2020) 108306. https://doi.org/10.1016/j.matdes.2019.108306,

507. Y. J. Hu, Y. Wang, W. Y. Wang, K. A. Darling, L. J. Kecskes, and Z. K. Liu, “ Solute effects on the Σ3 (111)[1-10] tilt grain boundary in BCC Fe: grain boundary segregation, stability, and embrittlement”, Comput. Mater. Sci. 171 (2020) 109271. https://doi.org/10.1016/j.commatsci.2019.109271,

506. L.D. Bobbio, B. Bocklund, A. Reichardt, R.A. Otis, J.P. Borgonia, R.P. Dillon, A.A. Shapiro, B.W. McEnerney, P. Hosemann, Z.-K. Liu, A.M. Beese. “Analysis of formation and growth of the σ phase in additively manufactured functionally graded materials” ,J Alloys Compd., Volume 814, 25 January 2020. https://doi.org/10.1016/j.jallcom.2019.151729,

505. J. Tang, X. Y. Xue, W. Y. Wang, D. Y. Lin, T. Ahmed, J. Wang, B. Tang, S. L. Shang, I. V. Belova, H. F. Song, G. E. Murch, J. S. Li, and Z. K. Liu, “Activation volume dominated diffusivity of Ni50Al¬50 melt under extreme conditions”, Comput. Mater. Sci. 171 (2020) 109263. https://doi.org/10.1016/j.commatsci.2019.109263,

504. W. Wang, C. Li, S. L. Shang, J. Z. Cao, Z. K. Liu, Y. Wang, and C. Fang, “Diffusion of hydrogen isotopes in 3C-SiC in HTR-PM: A first-principles study”, Prog. Nucl. Energ. 119 (2020) 103181. Available: . https://doi.org/10.1016/j.pnucene.2019.103181

2019

503. Belova, IV, Ahmed, T, Sarder, U, Yi Wang, W, Kozubski, R, Liu, Z, Holland-Moritz, D, Meyer, A & Murch, GE 2019, 'Computer simulation of thermodynamic factors in Ni-Al and Cu-Ag liquid alloys', Computational Materials Science, vol. 166, pp. 124-135. https://doi.org/10.1016/j.commatsci.2019.04.048

502. Deng, Z, Yin, H, Zhang, C, Zhang, G, Zhang, T, Liu, ZK, Wang, H, Qu, X 2019, 'Sintering mechanism of Cu-9Al alloy prepared from elemental powders', Progress in Natural Science: Materials International, vol. 29, no. 4, pp. 425-431. https://doi.org/10.1016/j.pnsc.2019.04.007

501. L. Qiu, Y. Du, L. Wu, S. Wang, J. Zhu, W. Cheng, Z. Tan, L. Yin, Z. Liu, A. Layyous, "Microstructure, mechanical properties and cutting performances of TiSiCN super-hard nanocomposite coatings deposited using CVD method under the guidance of thermodynamic calculations", Surface and Coatings Technology, Volume 378, 2019. https://doi.org/10.1016/j.surfcoat.2019.124956.

500. S. Y. Wen, Y. Du, Y. L. Liu, P. Zhou, and Z. K. Liu, “Atomic mobility evaluation and diffusion matrix for fcc_A1 Co–V–W alloys”, J. Mater. Sci. 54 (2019) 13420-13432. https://doi.org/10.1007/s10853-019-03840-x

499. Y. Q. Guo, S. H. Zhang, I. J. Beyerlein, D. Legut, S. L. Shang, Z. K. Liu, and R. F. Zhang, “Synergetic effects of solute and strain in biocompatible Zn-based and Mg-based alloys”, Acta Mater. 181 (2019) 423-438. Available: . https://doi.org/10.1016/j.actamat.2019.09.059

498. H. Zhang, J. P. Lin, Y. F. Liang, S. Xu, Y. Xu, S. L. Shang, and Z. K. Liu, “Phase equilibria of Ti-Al-V system at 1300 °C”, Intermetallics Volume 115, December 2019, Available: . https://doi.org/10.1016/j.intermet.2019.106609

497. D. E. Kim, S. L. Shang, Z. Q. Li, B. Gleeson, and Z. K. Liu, ” Effects of Hf, Y, and Zr on alumina scale growth on NiAlCr and NiAlPt alloys”, Oxid. Met, October 2019, Volume 92, Issue 3–4, pp 303–313. Available: . https://doi.org/10.1007/s11085-019-09928-8,

496. Y.J. Hu, G. Zhao, B. Zhang, C. Yang, M. Zhang, Z.K. Liu, X. Qian, and L. Qi, "Local electronic descriptors for solute-defect interactions in bcc refractory metals", Nature Communications, vol. 10, no. 1, 2019, Article number: 4484, Available: https://doi.org/10.1038/s41467-019-12452-7.,

495. W. Wang, C. Li, S. L. Shang, J. Z. Cao, Z. K. Liu, and C. Fang,,” Study on impact of Cr and Mo on diffusion of H in 2.25Cr1Mo steel using first-principle calculations”, , J. Nucl. Mater., 525 (2019) 152-160. https://doi.org/10.1016/j.jnucmat.2019.07.036,

494. Y. Zhang, J. S. Li, W. Y. Wang, P. X. Li, B. Tang, J. Wang, H. C. Kou, S. L. Shang, Y. Wang, L. J. Kecskes, X. D. Hui, Q. Feng and Z. K. Liu,” When defect is a pathway: A case study of superlattice intrinsic stacking fault of L12 Co3TM”, J. Mater. Sci. 54 (2019) 13609-13608. https://doi.org/10.1007/s10853-019-03884-z,

493. Zhen‐Hua Ge, Yang Qiu, Yue‐Xing Chen, Xiaoyu Chong, Jing Feng, Zi‐Kui Liu, Jiaqing He, “Multipoint Defect Synergy Realizing the Excellent Thermoelectric Performance of n‐Type Polycrystalline SnSe via Re Doping”, Adv. Funct. Mater. 29 (2019) https://doi.org/10.1002/adfm.201902893,

492. Q.X. Long, J. Zhou, Q. Sun, Y. Du, S. Liu, Z. Jin, Q. Yao, J. Deng, H. Zhou, S.L. Shang and Z.K. Liu, “Experimental isothermal section of the Nb-Ni-Ru ternary system at 1100 °C”, J Alloys Compd., 810 (2019) 1902059 https://doi.org/10.1016/j.jallcom.2019.151801,

491. L. Zhu, X. Peng, S. L. Shang, M. T. Kwasny, T. J. Zimudzi, X. D. Yu, N. Saikia, J. Pan, Z. K. Liu, G. N. Tew, W. E. Mustain, M. Yandrasits, and M. A. Hickner, “High performance anion exchange membrane fuel cells enabled by fluoropolyolefin membranes”, Adv. Funct. Mater., 29 (2019) 1902059 https://doi.org/10.1002/adfm.201902059,

490. B. Bocklund, R. Otis, A. Egorov, A. Obaied, I. Roslyakova, Z.-K. Liu, “ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: Application to Cu–Mg”, MRS Communications, 9(2) (2019) 618-627. https://doi.org/10.1557/mrc.2019.59,

489. Yi Wang , Xiaoyu Chong, Yong-Jie Hu, Shun-Li Shang, Fivos R. Drymiotis, Samad A. Firdosy, Kurt E. Star, Jean-Pierre Fleurial, Vilupanur A. Ravi, Long-Qing Chen, and Zi-Kui Liu, “An alternative approach to predict Seebeck coefficients: Application to La3-xTe4”, Scr. Mater. 169 (2019) 87-91 . https://doi.org/10.1016/j.scriptamat.2019.05.014,

488. Zi‐Kui Liu, Bing Li, Henry Lin, “Multi-scale Entropy and Its Implications to Critical Phenomena, Emergent Behaviors, and Information”, J. Phase Equilib. Diffus. 40 (2019) 508-521., https://doi.org/10.1007/s11669-019-00736-w,

487. C. Zhang, X. Jiang, R. Zhang, X. Wang, H. Yin, X. Qu Z.-K. Liu, “High-throughput thermodynamic calculations of phase equilibria in solidified 6016 Al-alloys”, Comput. Mater. Sci 167 (2019) 19-24.
https://doi.org/10.1016/j.commatsci.2019.05.022

486. N.H. Paulson, B.J. Bocklund, R.A. Otis, Z.-K. Liu, M. Stan, “Quantified uncertainty in thermodynamic modeling for materials design”, Acta Mater. 174 (2019) 9-15. https://doi.org/10.1016/j.actamat.2019.05.017

485. M. J. Zhou, Y. Wang, Y. Ji, Z. K. Liu , L. Q. Chen, C. W. Nan, “First-principles calculations of lattice dynamics and thermodynamic properties for pre-perovskite PbTiO3”, Acta Mater. 171 (2019) 146-153.
https://doi.org/10.1016/j.actamat.2019.04.008

484. W. Y. Wang, B. Tang, S. L. Shang, J. W. Wang, S. L. Li, Y. Wang, J. Zhu, S. Y Wei, J. Wang, K. A. Darling, S. N. Mathaudhu, Y. G. Wang, Y. Ren, X. D. Hui, L. J. Kecskes, J. S. Li, and Z. K. Liu, “Local lattice distortion mediated formation of stacking faults in Mg alloys”, Acta Mater., 170 (2019) 231-239. https://doi.org/10.1016/j.actamat.2019.03.030

483. Z. Zhang, M. Y. Chu, X. S. Zhao, K. Li, S. L. Shang, and Z. K. Liu, “Thermodynamic modeling of the Si-Y system aided by first-principles and phonon calculations”, CALPHAD, 65 (2019),282-290.
https://doi.org/10.1016/j.calphad.2019.03.009

482. H. Yan, Z. X. Feng, S. L. Shang, X. N. Wang, Z. X. Hu, J. H. Wang, Z. W. Zhu, H. Wang, Z. H. Chen, H. Hua, W. K. Lu, J. M. Wang, P. X. Qin, H. X. Guo, X. R. Zhou, Z. G. G. Leng, Z. K. Liu, C. B. Jiang, J. M. D. Coey, and Z. Q. Liu, “A piezoelectric strain-controlled antiferromagnetic memory insensitive to magnetic fields”, Nature Nanotechnology, 14 (2019) 131-136
https://doi.org/10.1038/s41565-018-0339-0
Editors’ Choice in Science: J. Stajic, “Strain controls antiferromagnetism”, Science 363 (2019) 596.
http://science.sciencemag.org/content/363/6427/596.6?rss=1

481. Z. X. Yu, S. L. Shang, Y. G. Li, H. P. Yennawar, D. W. Wang, Y. Gao, H. Huang, G. X. Li, T. E. Mallouk, Z. K. Liu, and D. H. Wang, “Synthesis and understanding of Na11Sn2PSe12 with enhanced ionic conductivity for all-solid-state Na-ion battery”, Energy Storage Mater., 17 (2019) 70-77 https://doi.org/10.1016/j.ensm.2018.11.027

480. S. L. Shang, Y. Wang, T. J. Anderson, and Z. K. Liu, “Achieving accurate energetics beyond (semi-)local density functional theory: Illustrated with transition metal disulfides, Cu2ZnSnS4, and Na3PS4 related semiconductors”, Phys. Rev. Mater., 3 (2019) 015401 https://doi.org/10.1103/PhysRevMaterials.3.015401

479. W.Y. Wang, J. Li, W. Liu, Z.K. Liu, “Intergrated computational materials engineering for advanced materials: A brief review”, Comput. Mater. Sci, 158 (2019) 42-48 https://doi.org/10.1016/j.commatsci.2018.11.001

478. A. Leineweber, C. Wolf, P. Kalankea, C. Schimpf, H. Becker, S. L. Shang, and Z.K. Liu, “From random stacking faults to polytypes: A 12-layer NiSn4 polytype”, J Alloys Compd., 774 (2019) 265-273 https://doi.org/10.1016/j.jallcom.2018.09.341

477. J. Liu, P. Guan, C. N. Marker, N. D. Smith, N. Orabona, S. L. Shang, H. Kim and Z. K. Liu, “Thermodynamic properties and phase stability of the Ba-Bi system: A combined computational and experimental study”, Journal of Alloys and Compounds, 771 (2019) 281-289, https://doi.org/10.1016/j.jallcom.2018.08.324

2018

476. U. Sarder, T. Ahmed, W. Yi, R. Kozubski, Z.K. Liu, I.V. Belova, G.E. Murch, “Mass and Thermal Transport in Liquid Cu-Ag alloys”, Philos. Mag. , 99 (2018) 468-491 https://doi.org/10.1080/14786435.2018.1546958

475. Z. Luo, Y. Du, S. Tang, Y. Pan, H. Mao, Y. Peng, W. Liu and Z.K. Liu, “Phase field simulation of the phase separation in the TiC-ZrC-WC system”, CALPHAD, 63 (2018) 190-195 https://doi.org/10.1016/j.calphad.2018.10.001

474.H. Kim, A.J. Ross, S.L. Shang, Y. Wang, L.J. Kecskes and Z.K. Liu, “First-principles calculations and thermodynamic modelling of long periodic stacking ordered (LPSO) phases in Mg-Al-Gd”, Materiala, 4 (2018) 192-202 https://doi.org/10.1016/j.mtla.2018.09.013

473. Y. Wang, Y.J Hu, B. Bocklund, S.L. Shang, B.C. Zhou, Z.K. Liu, and L.Q. Chen, “First-Principles Thermodynamic Theory of Seebeck Coefficients”, Phys. Rev. B, 98 (2018) 224101 https://doi.org/10.1103/PhysRevB.98.224101

472. Z. Li, S. L. Shang, J. Y. Shen, P. H. Liao, Z. K. Liu, and T. J. Anderson, “Thermodynamic assessment of the Ag-Se system aided by first-principles calculations”, Journal of Phase Equilibria and Diffusion, 39 (2018) 870-881 http://dx.doi.org/10.1007/s11669-018-0683-7

471. X.Y. Chong, P.W. Guan, Y. Wang, S.L. Shang, J. Paz Soldan Palma, F. Drymiotis, R. Vilapanur, S. Kurt, J.P. Fleurial and Z.K. Liu, “Understanding The Intrinsic P-type Behavior and Phase Stability of Thermoelectric α-Mg3Sb2”, ACS Appl. Energy Mater, 1 (2018) 6600-6608 https://doi.org/10.1021/acsaem.8b01520

470. Q. Gao, H. Zhang, R. Yang, Z. Fan, Y. Liu, J. Wang, X. Geng, Y. Gao, S. Shang, Y. Du, and Z.K. Liu, “Effect of alloying elements on the stacking fault energies of dilute Al-based alloys”, J. Min. Metall. Sect. B-Metall., 54 (2018) 185-196. https://doi.org/10.2298/JMMB180107007G

469. Z. Luo, Y. Du, H. Mao, S. Tang, Y. Peng and Z.K. Liu, “Phase field simulation of the lamellar precipitation in the TiC-ZrC system”, Ceram. Int., 44 (2018) 22041-22044 https://doi.org/10.1016/j.ceramint.2018.08.299

468. C. Z. Hargather, S. L. Shang, and Z. K. Liu , “A comprehensive first-principles study of solute elements in dilute Ni alloys: Diffusion coefficients and their implications to tailor creep rate”, Acta Mater, 157 (2018) 126-141. https://doi.org/10.1016/j.actamat.2018.07.020

Data article: “Data set for diffusion coefficients and relative creep rate ratios of 26 dilute Ni-X alloy systems from first-principles calculations”, Data in Brief, 20 (2018) 1537-1551 https://doi.org/10.1016/j.dib.2018.08.144

467. A. J. Ross, T. Gheno, P. K. Ray, M. J. Kramer, X. L. Liu, G. Lindwall, B. Zhou, S. L. Shang, B. Gleeson, and Z. K. Liu, “A first-principles based description of the Hf-Ni system supported by high-temperature synchrotron experiments”, Thermochimica Acta, 668 (2018) 142-151
. https://doi.org/10.1016/j.tca.2018.08.011

466. Z.K. Liu , “Ocean of Data: Integrating first-principles calculations and CALPHAD modeling with machine learning”, Journal of Phase Equilibria and Diffusion, 39 (2018) 635–649. https://doi.org/10.1007/s11669-018-0654-z

465. C. Jiang , Z.K. Liu , “Revisiting the phase stability in Ni-X (X=Mo, Ti, In) systems using ab initio calculations”, Journal of Phase Equilibria and Diffusion, 39 (2018) pp 584–591. https://doi.org/10.1007/s11669-018-0646-z

464. Y. Wu, J. Si, D. Lin, T. Wang, W.Y. Wang, Y. Wang, Z.K. Liu, X. Hui , “ Phase stability and mechanical properties of AlHfNbTiZr high-entropy alloys”, Mater. Sci. Eng. A, 724 (2018) 249-259. https://doi.org/10.1016/j.msea.2018.03.071 .

463. J.H. Kang, L. Xie, Y. Wang, H. Lee, N. Campbell, J. Jiang, P.J. Ryan, D.J. Keavney, J.W. Lee, T.H. Kim, X. Pan, L.Q. Chen, E.E. Hellstrom, M.S. Rzchowski, Z.K. Liu, and C.B. Eom, Control of Epitaxial BaFe2As2 Atomic Configurations with Substrate Surface Terminations, Nano Letters, 18 (2018) 6347–6352 https://doi.org/10.1021/acs.nanolett.8b02704

462. J. Zhu, Y. Wang, K. Lu, J. Chen, Z.K. Liu, X. Hui , “Super-High Strength Mg-7.5Al-0.8Zn Alloy Prepared by Rapidly Solidified Powder Metallurgy and Low Temperature Extrusion”, Adv. Eng. Mater, 20 (2018) 1700712. https://doi.org/10.1002/adem.201700712 .

461. Z. Chen, Z. K. Liu, J.C. Zhao , “Experimental Determination of Impurity and Interdiffusion Coefficients in Seven Ti and Zr Binary Systems Using Diffusion Multiples”, Metallurgical and Materials Transactions A, 49 (2018) 3108-3116. https://doi.org/10.1007/s11661-018-4645-9.

460. H. Kim, W. Y. Wang, S.L. Shang, L. Kecskes, K. Darling, Z. K. Liu, “Elastic Properties of Long Periodic Stacking Ordered Phases in Mg-Gd-Al Alloys: A First-Principles Study”, INTERMETALLICS, 98 (2018) 18-27. https://doi.org/10.1016/j.intermet.2018.04.009

459. L.D. Bobbio, B. Bocklund, R. Otis, J.P. Borgonia, R.P. Dillon, A.A. Shapiro, B. McEnerney, Z.-K. Liu, A.M. Beese, “Experimental analysis and thermodynamic calculations of an additively manufactured functionally graded material of V to Invar 36” J. Mater. Res. 33 (2018) 1642-1649 https://doi.org/10.1557/jmr.2018.92.

458. Y.J. Hu, J. Paz Soldan Palma, Y. Wang, S.A Firdosy, K.E Star, J.P. Fleurial, V. Ravi and Z.K. Liu, “Thermodynamic modeling of La-Te system aided by first-principles calculations”, Calphad, 61 (2018) 227-236. https://doi.org/10.1016/j.calphad.2018.03.003

457. A. van de Walle, C. Nataraj, Z.K. Liu , “The Thermodynamic Database Database ”, Calphad 61 (2018) 173-178. https://doi.org/10.1016/j.calphad.2018.04.003

456. H. P. Nair, Y. Liu, J. P. Ruf, N. J. Schreiber, S. L. Shang, D. J. Baek, B. H. Goodge, L. F. Kourkoutis, Z. K. Liu, K. M. Shen, and D. G. Schlom, ” Synthesis science of SrRuO3 and CaRuO3 epitaxial films with high residual resistivity ratios”, APL Materials. 6 (2018) 046101 https://doi.org/10.1063/1.5023477

455. S. L. Shang, Y. Wang, B. Gleeson, and Z. K. Liu, “Understanding slow-growing alumina scale mediated by reactive elements: Perspective via local metal-oxygen bonding strength”, Script. Mater. 150 (2018) 139-142 https://doi.org/10.1016/j.scriptamat.2018.03.002

454. C. Marker, S. L. Shang, J. C. Zhao, and Z. K. Liu, “Thermodynamic description of the Ti-Mo-Nb-Ta-Zr system and its implications for phase stability of Ti bio-implant materials”, CALPHAD, 61 (2018) 72-84 https://doi.org/10.1016/j.calphad.2018.02.004

453. L. Du, S. Wang, Y. Du, L. Qiu, Z. Chen, X. Chen, Z.k. Liu, C. Zhang, Deposition of CVD-TiCN and TiAlN coatings guided with thermodynamic calculations, Int. J. Mater. Res. 109 (2018) 277-283 https://doi.org/10.3139/146.111613

452. Z. X. Yu, S. L. Shang, Y. Gao, D. W. Wang, X. L. Li, Z. K. Liu, and D. H. Wang, “A quaternary sodium superionic conductor – Na10.8Sn1.9PS11.8”, Nano Energy. 47 (2018) 325-330 https://doi.org/10.1016/j.nanoen.2018.01.046

451. T. Frueh, C. Marker, E. R. Kupp, C. Compson, J. Atria, J. L. Gary, Z.-K. Liu, and G. L. Messing “Powder Chemistry Effects on the Sintering of MgO-doped Specialty Al2O3” J. Am. Cerm Soc. (2018) 1-13 https://doi.org/10.1111/jace.15427.

450. L.D. Bobbio, B. Bocklund, R. Otis, J.P. Borgonia, R.P. Dillon, A.A. Shapiro, B. McEnerney, Z.-K. Liu, A.M. Beese, “Characterization of a functionally graded material of Ti-6Al-4V to 304L stainless steel with an intermediate V section.” J. Alloys Compd. 742 (2018) 1031-1036 https://doi.org/10.1016/j.jallcom.2018.01.156.

449. W.W. Xu, S.L. Shang, C.P. Wang, T.Q. Gang, Y.F. Huang, L.J. Chen, X.J. Liu, Z.K. Liu, “Accelerating exploitation of Co-Al-based superalloys from theoretical study”, Mater. Design, 142, (2018) 139-148 https://doi.org/10.1016/j.jallcom.2018.01.156.

448. K. Wang, S. L. Shang, Y. Wang, Z. K. Liu, and F. Liu, “Martensitic transition in Fe via Bain path at finite temperatures: A comprehensive first-principles study”, Acta Mater. 147, (2018) 261-276 https://doi.org/10.1016/j.actamat.2018.01.013.

447. Q. Li, W. Chen, J. Zhong, L. Zhang, Q. Chen, Z.K. Liu, “On sluggish diffusion in fcc Al-Co-Cr-Fe-Ni high-entropy alloys: an experimental and numerical study”, Metals, 8(1), (2018) 16 https://doi.org/10.3390/met8010016.

446. V. R. M. Reddy, G. Lindwall, B. Pejjai, S. Gedi, K.T. R. Reddy, M. Sugiyama, Z. K. Liu, C. Park, “α-SnSe thin film solar cells produced by selenization of magnetron sputtered tin precursors”, Solar Energy Materials and Solar Cells, 176, (2018) 251-258 https://doi.org/10.1016/j.solmat.2017.12.003.

445. Y. Wang, Y.J. Hu, S.A. Firdosy, K.E. Star, J.P. Fleurial, V.A. Ravi, L.Q. Chen, S.L. Shang, and Z.K. Liu, “First-principles Calculations of Lattice Dynamics and Thermodynamic Properties for Yb14MnSb11“, J. Appl. Pyhs. 123, (2018) 045102, https://doi.org/10.1063/1.5013601.

444. Z. Q. Liu, J. H. Liu, M. D. Biegalski, J.-M. Hu, S. L. Shang, Y. Ji, J. M. Wang, S. L. Hsu, A. T. Wong, M. Cordill, B. Gludovatz, C. Marker, H. Yan, Z. X. Feng, L. You, M. W. Lin, T. Z. Ward, Z. K. Liu, C. B. Jiang, L. Q. Chen, R. O. Ritchie, H. M. Christen, and R. Ramesh, “Electrically Reversible Cracks in an Intermetallic Film Controlled by an Electric Field”, Nat. Commun. 9, (2018) 41, https://doi.org/10.1038/s41467-017-02454-8.

443. P.-W. Guan, and Z.-K. Liu, “A hybrid functional study of native point defects in Cu2SnS3: implications for reducing carrier recombination“, Physical Chemistry Chemical Physics, 20 (2018) 256-261.https://doi.org/10.1039/C7CP06891C

442. Y. Wang, Y.J. Hu, X. Chong, J. Paz Soldan Palma, S.A. Firdosy, K.E. Star, J.P. Fleurial, V.A. Ravi, SLi S.L. Shang, L.Q. Chen, and Z.K. Liu, “Quasiharmonic Calculations of Thermodynamic Properties for La3-xTe4 System”, Comput. Mater. Sci. 142 (2018) 417-426. https://doi.org/10.1016/j.commatsci.2017.10.036

441. W. Y. Wang, F. Xue, Y. Zhang, S. L. Shang, Y. Wang, K. A. Darling, L. J. Kecskes, J. S. Li, X. Hui, Q. Feng, and Z. K. Liu, Atomic and electronic basis for the solutes strengthened (010) anti-phase boundary of L12 Co3(Al, TM) phase: A comprehensive first-principles study. Acta Materialia, 145 (2018) 30-40. https://www.sciencedirect.com/science/article/pii/S135964541730900X

440. Z. Li, N. Miaoa, J. Zhou, Z. Sun, Z. K. Liu, H. Xu, “High thermoelectric performance of few-quintuple Sb2Te3 nanofilms”, Nano Energy 43 (2018) 285–290 https://doi.org/10.1016/j.nanoen.2017.11.043

439. C. N. Marker, S.L. Shang, J. C. Zhao, and Z. K. Liu, “Effects of alloying elements on the elastic properties of bcc Ti-X alloys from first-principles calculations”, Comput. Mater. Sci. 142 (2018) 215-226 https://doi.org/10.1016/j.commatsci.2017.10.016

438. Y. Wang, M. Yan, Q. Zhu, W.Y. Wang, Y. Wu, X. Hui, R. Otis, S.L. Shang, Z.K. Liu, and L.Q. Chen, “Computation of Entropies and Phase Equilibria in Refractory V-Nb-Mo-Ta-W High-Entropy Alloys”. Acta Mater. 143 (2018) 88-101. https://doi.org/10.1016/j.actamat.2017.10.017

2017

437. H. Paik, Z. Chen, E. Lochocki, A. Seidner, A. K. Verma, N. Tanen, J. Park, M. Uchida, S. L. Shang, B. C. Zhou, M. Brützam, R. Uecker, Z. K. Liu, D. Jena, K. M. Shen, D. Muller, and D. G. Schlom, “Adsorption-controlled growth of La-doped BaSnO3 by molecular-beam epitaxy”. APL Materials, 5 (2017) 116107. https://doi.org/10.1063/1.5001839

436. Y.J. Hu, Y. Wang, S. Firdosy, K. Star, J.P. Fleurial, V. Ravi and Z.K. Liu, “First-principles calculations and thermodynamic modeling of the Yb-Ni binary system”, CALPHAD, 59 (2017) 207-217. https://doi.org/10.1016/j.calphad.2017.09.004

435. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, “Thermodynamic modeling of phase equilibria and defect chemistry in the Zn-S system”, CALPHAD, 59 (2017) 171-181. https://doi.org/10.1016/j.calphad.2017.10.006

434. Y.J. Hu, M.R. Fellinger, B.G. Butler, Y. Wang, K.A. Darling, L.J. Kecskes, D.R. Trinkle and Z.K. Liu, “Solute-induced solid-solution softening and hardening in bcc tungsten”, Acta Mat. 141 (2017) 304-316. https://doi.org/10.1016/j.actamat.2017.09.019

433. C. N. Marker, S.L. Shang, J. C. Zhao, and Z. K. Liu, “Elastic knowledge base of bcc Ti alloys from first-principles calculations and CALPHAD-based modeling”, Comput. Mater. Sci. 140 (2017) 121-139. https://doi.org/10.1016/j.commatsci.2017.08.037

432. A. J. Ross, H. Z. Fang, S. L. Shang, G. Lindwall and Z. K. Liu, “A curved pathway for oxygen interstitial diffusion in aluminum”, Comput. Mater. Sci. 140 (2017) 47-54. https://doi.org/10.1016/j.commatsci.2017.08.014

431. R. Otis, M. Waje, G. Lindwall, T. Jefferson, J. Lange, and, Z.-K. Liu, “Zinc-Induced Embrittlement in Nickel-Base Superalloys by Simulation and Experiment”, Philos. Mag. Lett. 97 (2017) 335-342.
http://dx.doi.org/10.1080/09500839.2017.1356478

430. X. L. Liu, S. L. Shang, Y. J. Hu, Y. Wang, Y. Du, and Z. K. Liu, “Insight into -Ni/’-Ni3Al interfacial energy affected by alloying elements”, Mater. Design 133 (2017) 39-46.
http://dx.doi.org/10.1016/j.matdes.2017.07.028.

429. K. Mathew, J. Montoya, A. Faghnaninia, S. Dwarakanath, M. Aykol, H. Tang, I. Chu, T. Smidt, B. Bocklund, Z.-K. Liu, J. Neaton, S. P. Ong, K. Persson, & A. Jain. Atomate: A High-Level Interface to Generate, Execute, and Analyze Computational Materials Science Workflows. Comput. Mater. Sci., 139 (2017) 140-152.
http://dx.doi.org/10.1016/j.commatsci.2017.07.030.

428. W. Y. Wang, J. Wang, D. Y. Lin, C. X. Zou, Y. D. Wu, S. L. Shang, K. A. Darling, Y. G. Wang, X. Hui, J. S. Li, P. K. Liaw, L. J. Kecskes,and Z. K. Liu, Revealing the microstates of BCC equiatomic high entropy alloys. Journal of Phase Equilibria and Diffusion, 38 (2017) 404-415.
https://doi.org/10.1007/s11669-017-0565-4

427. W. Y. Wang, Y. Wang, S. L. Shang, K. A. Darling, H. Kim, B. Tang, H. C. Kou, S. N. Mathaudhu, X. Hui, J. S. Li, L. Kecskes, and Z. K. Liu, Strengthening Mg alloys by Self-dispersed Nano-lamellar Faults. Materials Research Letters, 5 (2017) 415-425. http://dx.doi.org/10.1080/21663831.2017.1308973

426. J. J. Zhou, J. Zhong, L. Chen, L. J. Zhang, Y. Du, Z. K. Liu, and P. H. Mayrhofer, “Phase equilibria, thermodynamics and microstructure simulation of metastable spinodal decomposition in c-Ti1-xAlxN coatings”, CALPHAD 56 (2017) 92-101.https://doi.org/10.1016/j.calphad.2016.12.006

425. Eva H. Smith, Jon F. Ihlefeld, Colin A. Heikes, Hanjong Paik, Yuefeng Nie, Carolina Adamo, Tassilo Heeg, Zi-Kui Liu, and Darrell G. Schlom, “Exploiting kinetics and thermodynamics to grow phase-pure complex oxides by molecular-beam epitaxy under continuous codeposition”, Phys. Rev. Materials 1 (2017) 023403. http://dx.doi.org/10.1103/PhysRevMaterials.1.023403

424. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, “Phase stability of the Cu-Sn-S system and optimal growth conditions for earth-abundant Cu2SnS3 solar materials”, Solar Energy 155 (2017) 745–757. https://doi.org/10.1016/j.solener.2017.07.017

423. S. H. Zhang, I. J. Beyerlein, D. Legut, Z. H. Fu, Z. Zhang, S. L. Shang, Z. K. Liu, T. C. Germann, and R. F. Zhang, “Effect of strain on the stacking fault energies, dislocation core structure and Peierls stress of magnesium and its alloys”, Phys. Rev. B 95 (2017) 224106. https://doi.org/10.1103/PhysRevB.95.224106

422. W. Y. Wang, S. L. Shang, Y. Wang, F. B. Han, K. A. Darling, Y. D. Wu, X. Xie, O. N. Senkov, J. S. Li, X. Hui, K. A. Dahmen, P. K. Liaw, L. J. Kecskes,and Z. K. Liu, Atomic and electronic basis for the serrations of refractory high entropy alloys. npj Computational Materials 3 (2017) 23 https://doi.org/10.1038/s41524-017-0024-0

421. R. Zhao, Y. Wang, D. Deng, X. Luo, W.J. Lu, Y.P. Sun, Z.K. Liu, L.Q. Chen, and J. Robinson, “Tuning Phase Transitions in 1T-TaS2 via the Substrate″, Nano Lett. 17 (2017) 3471-3477. http://dx.doi.org/10.1021/acs.nanolett.7b00418

420. S. L. Shang, Z. X. Yu, Y. Wang, D. H. Wang, and Z. K. Liu, “Origin of outstanding phase and moisture stability in Na3P1-xAsxS4 superionic conductor”, ACS Appl. Mater. Interfaces 9 (2017) 16261-16269. http://dx.doi.org/10.1021/acsami.7b03606

419. Q. Yao, S.L. Shang, K. Wang, F. Liu, Y. Wang, Q. Wang, T. Lu, Z.K. Liu, “Phase stability, elastic and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations”, J. Mater. Res. 32 (2017) 2100-2108. https://doi.org/10.1557/jmr.2017.8

418. J. Zhu, X. H. Chen, L. Wang, W. Y. Wang, Z. K. Liu, J. X. Liu, and X. Hui, High strength Mg-Zn-Y alloys reinforced synergistically by Mg12ZnY phase and Mg3Zn3Y2 particle. Journal of Alloys and Compounds, 2017, 703:508-516. http://doi.org/10.1016/j.jallcom.2017.02.012

417. C. M. Marker, S. L. Shang, X. L. Liu, G. Lindwall, Z.-K. Liu, “First-principles calculations and thermodynamic model in of the Sn-Ta system”, CALPHAD 57 (2017) 46-54. http://dx.doi.org/10.1016/j.calphad.2017.03.001

416. Z. X. Yu,* S. L. Shang,* J. H. Seo, D. W. Wang, X. Y. Luo, Q. Q. Huang, S. R. Chen, J. Lu, X. L. Li, Z. K. Liu and D. H. Wang, “Exceptionally high ionic conductivity in Na3P0.62As0.38S4 with improved moisture stability for solid-state sodium-ion batteries”, Adv. Mater. 29 (2017) 1605561. *Contributed Equally. http://dx.doi.org/10.1002/adma.201605561

415. Z. K. Liu, S. L. Shang, and Y. Wang, “Fundamentals of thermal expansion and thermal contraction”, Materials 2017, 10(4), 410, http://dx.doi.org/10.3390/ma10040410.

414. R. A. Otis and Z. K. Liu, “High throughput thermodynamic modeling and uncertainty quantification for ICME”, JOM May 2017, Volume 69, Issue 5, pp 886–892. http://dx.doi.org/10.1007/s11837-017-2318-6

413. L. Zhu, D. Sang, Y. Wang, Y. Guo, Z. Fu, Z. Fan, M.A. Hickner, Z.K. Liu, L.Q. Chen “An Insight into the Mechanism of Thermal Stability of α-Diimine Nickel Complex in Catalyzing Ethylene Polymerization” Organometallics 36, 1196–1203 (2017) http://dx.doi.org/10.1021/acs.organomet.7b00066

412. T. Gheno, B. C. Zhou, A.J. Ross, X. Liu, G. Lindwall, Z-K. Liu, and B. Gleeson, A thermodynamic approach to guide reactive element doping: Hf additions to NiCrAl. Oxidation of Metals 87, 297-310 (2017). http://dx.doi.org/10.1007/s11085-016-9706-0

411. Y. Finkelstein, R. Moreh, S. L. Shang, Y. Wang, and Z. K. Liu, “Quantum behavior of water nano-confined in beryl”, J. Chem. Phys. 146 (2017) 124307. http://dx.doi.org/10.1063/1.4978397

410. L. D. Bobbio, R. A. Otis, J. P. Borgonia, R. P. Dillon, A. A. Shapiro, Z-.K. Liu and A. M. Beese, “Additive Manufacturing of a Functionally Graded Material from Ti-6Al-4V to Invar: Experimental Characterization and Thermodynamic Calculations”, Acta Mater. 127 (2017) 133-142 http://dx.doi.org/10.1016/j.actamat.2016.12.070

409. R. Otis, M. Emelianenko, Z. K. Liu, “An improved sampling strategy for global energy minimization of multi-component systems”, Computational Materials Science. 130 (2017) 282–291. http://dx.doi.org/10.1016/j.commatsci.2017.01.019

408. J. Zhou, L. Zhang, L. Chen, Y. Du, Z. K. Liu, A thermodynamic description of metastable c-TiAlZrN coatings with triple spinodally decomposed domains, J. Min. Metall. Sect. B-Metall. 53(2)B (2017)85–93. http://dx.doi.org/10.2298/JMMB161017001Z

407. P. W. Guan, Z. K. Liu, “A physical model of thermal vacancies within the CALPHAD approach”, Scripta Materialia 133, 5-8 (2017). http://dx.doi.org/10.1016/j.scriptamat.2017.02.002

406. J. Zhu, J. B. Chen, T. Liu, J. X. Liu, W. Y. Wang, Z. K. Liu & X. D. Hui High strength Mg94Zn2.4Y3.6 alloy with long period stacking ordered structure prepared by near-rapid solidification technology. Mater. Sci. Eng. A 679, 476–483 (2017). http://dx.doi.org/10.1016/j.msea.2016.10.071

405. Hu, B., Yuan, X., Du, Y., Wang, J. & Liu, Z.-K. Thermodynamic reassessment of the Ni–Si–Ti system using a four-sublattice model for ordered/disordered fcc phases supported by first-principles calculations. J. Alloys Compd. 693, 344–356 (2017). http://dx.doi.org/10.1016/j.jallcom.2016.09.182

404. Y. Qiu, Y.J. Hu, A. Taylor, M.J. Styles, R.K.W. Marceau, A.V. Ceguerra, M.A. Gibson, Z.K. Liu, H.L. Fraser and N. Birbilis, “A lightweight single-phase AlTiVCr compositionally complex alloy”, Acta Mater. 123 (2017) 115–124 http://dx.doi.org/10.1016/j.actamat.2016.10.037

403. P.-W. Guan, S.-L. Shang, G. Lindwall, T. Anderson, Z.-K. Liu, “First-principles calculations and thermodynamic modeling of the S-Se system and implications for chalcogenide alloys”, J. Alloys Compd. 694 (2017) 510–521. http://dx.doi.org/10.1016/j.jallcom.2016.10.037

402. R. Otis, Z-K. Liu, “pycalphad: CALPHAD-based computational thermodynamics in Python”, Journal of Open Research Software, 5: 1 (2017) http://dx.doi.org/10.5334/jors.140

2016

401. X.L. Liu, G. Lindwall, R. Otis, H. Kim, Z.-K. Liu, ‘Thermodynamic remodeling of the Al-Pt system towards an assessment of the Al-Ni-Pt system’, CALPHAD 55, 88–102 (2016). http://dx.doi.org/10.1016/j.calphad.2016.08.002

400. C. Chen, X. T. Zhang, L. Krishna, C. Kendrick, S. L. Shang, E. Tobereb, Z. K. Liu, A. Tamboli, J. M. Redwing, “Synthesis, Characterization and Chemical Stability of Silicon Dichalcogenides, Si(SexS1-x)2”, J. Cryst. Growth 452 (2016) 151–157 http://dx.doi.org/10.1016/j.jcrysgro.2015.12.005

399. S. L. Shang, G. Lindwall, Y. Wang, J. M. Redwing, T. Anderson, and Z. K. Liu, “Lateral versus vertical growth of two-dimensional layered transition-metal dichalcogenides: Thermodynamic insight into MoS2”, Nano Lett. 16 (2016) 5742–5750 http://dx.doi.org/10.1021/acs.nanolett.6b02443

398. E. V. Levchenko, A. V. Evteev, T. Ahmed, A. Kromik, R. Kozubski, I. V. Belova, Z. K. Liu and G. E. Murch, Influence of the Interatomic Potential on Thermotransport in Binary Liquid Alloys: Case Study on NiAl, Philos. Mag. 96 (2016) 3054-3074http://dx.doi.org/10.1080/14786435.2016.1223893

397. Q. Yao, S. L. Shang, Y. J. Hu, Yi Wang, Yan Wang, Y. H. Zhu, and Z. K. Liu, “First-principles investigation of phase stability, elastic and thermodynamic properties in L12 Co3(Al,Mo,Nb) phase’, Intermetallics 78 (2016) 1-7.http://dx.doi.org/10.1016/j.intermet.2016.08.002

396. F. Wang, J. P. Lin, Y. F Liang, S. L. Shang, and Z. K. Liu, “Fabrication of nano-porous γ-Al2O3 layers on porous Ti-48Al-6Nb alloys”, Mater Design 109 (2016) 700-708. http://dx.doi.org/10.1016/j.matdes.2016.07.105

395. X. K. Feng, S. Q. Shi, J. Y. Shen, S. L. Shang, M. Y. Yao, and Z. K. Liu, “Lattice dynamics, thermodynamics and elastic properties of C22-Zr6FeSn2 from first-principles calculations”, J. Nucl. Mater. 479 (2016) 461-469. http://dx.doi.org/10.1016/j.jnucmat.2016.07.027

394. C. Schimpf, P. Kalanke, S. L. Shang, Z. K. Liu, and A. Leineweber, “Stacking disorder in metastable NiSn4”, Mater. Design 109 (2016) 324-333. http://dx.doi.org/10.1016/j.matdes.2016.07.002

393. W. W. Xu, S. L. Shang, B. C. Zhou, Y. Wang, L. J. Chen, C. P. Wang, X. J. Liu, and Z. K. Liu, “A first-principles study of diffusion coefficients of alloying elements in dilute a-Ti alloys “, Phys. Chem. Chem. Phys. 18 (2016) 16870-16881. http://dx.doi.org/10.1039/C6CP01899H

392. J. H. Xin, Y. Du, S. L. Shang, S. L. Cui, J. C. Wang, B. Y. Huang, and Z. K. Liu, “A new relationship among self- and impurity diffusion coefficients in binary solution phases”, Metall. Mater. Trans. 47A (2016) 3295-3299. http://dx.doi.org/10.1007/s11661-016-3537-0

391. Q. X. Long, X. W. Nie, S. L. Shang, J. C. Wang, Y. Du, Z. P. Jin, and Z. K. Liu, “NbCr2 Laves phase with mechanical properties beyond Pugh’s criterion”, Comput. Mater. Sci. 121 (2016) 167-173. http://dx.doi.org/10.1016/j.commatsci.2016.04.042

390. Y. Wang, S. L. Shang, H. Z. Fang, Z. K. Liu, and L. Q. Chen, “First-principles calculations of lattice dynamics and thermal properties of polar solids”, npj Comput. Mater. 2, 16006 (2016). http://www.nature.com/articles/npjcompumats20166

389. W. Y. Wang, K. A. Darling, Y. Wang, S. L. Shang, L. J. Kecskes, X. Hui and Z. K. Liu, “Power law scaled hardness of Mn strengthened nanocrystalline Al-Mn non-Equilibrium solid solution”, Scripta Mater. 120 (2016) 31-36. http://dx.doi.org/10.1016/j.scriptamat.2016.04.003

388. J. J. Han, C. P. Wang, X. J. Liu, Y. Wang, Z. K. Liu, T. Y. Zhang and J. Z. Jiang, “Abnormal correlation between phase transformation and cooling rate for pure metals”, Scientific Reports. 6 (2016) 22391. http://dx.doi.org/10.1038/srep22391

387. Y. J. Hu, S. L. Shang, Y. Wang, K. A. Darling, B. G. Bulter, L. J. Kecskes, and Z.K. Liu, ”Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations”, J. Alloy. Compd., 671 (2016) 267-275. http://dx.doi.org/10.1016/j.jallcom.2016.02.018

386. S. L. Shang, B. C. Zhou, W. Y. Wang, A. J. Ross, X. L. Liu, Y. J. Hu, H. Z. Fang, Y. Wang, and Z. K. Liu, “A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients”, Acta Mater. 109 (2016) 128-141. http://dx.doi.org/10.1016/j.actamat.2016.02.031

385. B. E. Carroll, R. A. Otis, J. P. Borgonia, J. Suh, R. P. Dillon, A. A. Shapiro, D. C. Hofmann, Z.-K. Liu, A. M. Beese, Functionally graded material of 304L stainless steel and inconel 625 fabricated by directed energy deposition: Characterization and thermodynamic modeling, Acta Mater. 108, (2016) 46-54. http://dx.doi.org/10.1016/j.actamat.2016.02.019

384. X.L. Liu, G. Lindwall, T. Gheno, Z.K. Liu, Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni, CALPHAD, 52 (2016) 125–142. http://dx.doi.org/10.1016/j.calphad.2015.12.007

383. M. B. Bakkedal, S. L. Shang, Z. K. Liu, and M. A. J. Somers, “Generalization of first-principles thermodynamic model: Application to hexagonal close-packed e-Fe3N”, Comput. Mater. Sci. 117 (2016) 83-89. http://dx.doi.org/10.1016/j.commatsci.2016.01.022

382. Y. Finkelstein, R. Moreh, S. L. Shang, Ya. Shchur, Y. Wang, and Z. K. Liu, “On the mean kinetic energy of the proton in strong hydrogen bonded systems”, J. Chem. Phys. 144 (2016) 054302. http://dx.doi.org/10.1063/1.4940730

381. G. Lindwall, S. L. Shang, N. R. Kelly, T. Anderson, and Z. K. Liu, “Thermodynamics of the S-Sn system: Implication for synthesis of earth abundant photovoltaic absorber materials”, Solar Energy 125 (2016) 314–323. http://dx.doi.org/10.1016/j.solener.2015.12.013

380. R. E. Banai, J. C. Cordell, G. Lindwall, N. J. Tanen, S. L. Shang, J. R. Nasr, Z. K. Liu, J. R. S. Brownson, and M. W. Horn, “Control of phase in tin sulfide thin films produced via RF-sputtering of SnS2 target with post-deposition annealing”, J. Electron. Mater. 45 (2016) 499-508. http://dx.doi.org/10.1007/s11664-015-4137-2

379. Z. Q. Liu, M. D. Biegalski, S. L. Hsu, S. L. Shang, C. Marker, J. Liu, L. Li, L. S. Fan, T. L. Meyer, A. T. Wong, J. A. Nichols, D. Y. Chen, L. You, Z. H. Chen, Kai Wang, Kevin Wang, T. Z. Ward, Z. Gai, H. N. Lee, A. S. Sefat, V. Lauter, Z. K. Liu, and H. M. Christen, “Epitaxial growth of intermetallic MnPt films on oxides and large exchange bias”, Adv. Mater. 28 (2016) 118-123. http://dx.doi.org/10.1002/adma.201502606

378. Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, Zi-Kui Liu, “Diffusion coefficients of alloying elements in dilute Mg alloys: A comprehensive first-principles study”, Acta Mater., 103 (2016) 573-586. http://dx.doi.org/10.1016/j.actamat.2015.10.010

Data article: “Data set for diffusion coefficients of alloying elements in dilute Mg alloys from first-principles”, Data in Brief., 5 (2015) 900-912. http://dx.doi.org/10.1016/j.dib.2015.10.024

2015

377. Jiajia Han, Cuiping Wang, Xingjun Liu, Yi Wang, Zi-Kui Liu, and JianZhong Jiang, “Atomic-level mechanisms of nucleation of pure liquid metals during the rapid cooling”, Chem. Phys. Chem. 16 (2015) 3916-3927. http://dx.doi.org/10.1002/cphc.201500699

376. Greta Lindwall, Xuan L. Liu, Austin Ross, Huazhi Fang, Bi-Cheng Zhou, Zi-Kui Liu, “Thermodynamic modeling of the aluminum–iron–oxygen system”, Calphad, 51 (2015) 178–192. http://dx.doi.org/10.1016/j.calphad.2015.09.004

375. Thomas Gheno, Xuan L Liu, Greta Lindwall, Zi-Kui Liu and Brian Gleeson, “Experimental study and thermodynamic modeling of the Al–Co–Cr–Ni system”, Sci. Technol. Adv. Mater. 16 (2015) 055001. http://dx.doi.org/10.1088/1468-6996/16/5/055001

374. Bonnie Lindahl, Xuan L. Liu, Zi-Kui Liu, Malin Selleby, “A thermodynamic re-assessment of Al-V toward an assessment of the ternary Al-Ti-V system”, Calphad, 51 (2015) 75-88. http://dx.doi.org/10.1016/j.calphad.2015.07.002

373. W. Y. Wang, S. L. Shang, Y. Wang, H. Y. Kim, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Solid solution hardening Mg-Gd-TM (TM = Ag, Zn and Zr) alloys: An integrated density functional theory and electron work function study”, JOM, 67 (2015) 2433-2441. http://dx.doi.org/10.1007/s11837-015-1555-9

372. Z. X. Yu, S. L. Shang, M. L. Gordin, A. Mousharraf, Z. K. Liu, and D. H. Wang, “Ti-substituted Li[Li0.26Mn0.6-xTixNi0.07Co0.07]O2 layered cathode material with improved structural stability and suppressed voltage fading”, J. Mater. Chem. A, 3 (2015) 17376-17384. http://dx.doi.org/10.1039/C5TA03764F

371. F. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu and J. P. Lin “Phase transformation in Ti-48Al-6Nb porous alloys and its influence on pore properties”, Mater. Design, 83 (2015) 508-513. http://dx.doi.org/10.1016/j.matdes.2015.05.072

370. W. Y. Wang, Y. Wang, S. L. Shang, Y. J. Hu, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Lattice distortion induced anomalous ferromagnetism and electronic structure in FCC Fe and Fe-TM (TM=Cr, Ni, Ta and Zr) alloys”, Mater. Chem. Phys., 162 (2015) 748-756. http://dx.doi.org/10.1016/j.matchemphys.2015.06.051

369. Z.Z. Shen, J.P. Lin, Y.F. Liang, L.Q. Zhang, S.L. Shang, Z.K. Liu, “A Novel Hot Pack Rolling of High Nb-TiAl Sheet from Cast Ingot”, Intermetallics 67 (2015) 19-25. http://dx.doi.org/10.1016/j.intermet.2015.07.009

368. A. J. Wang, M. Z. He, R. Zhang, Y. Du, D. L. Chen, B. B. Fan, S. L. Shang, and Z. K. Liu, “Mechanical properties and spinodal decomposition of TixAl1−x−yZryN coatings”, Phys. Lett. A 379 (2015) 2037-2040. http://dx.doi.org/10.1016/j.physleta.2015.06.047

367. F. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, “Nb–Al diffusion reaction in high Nb containing TiAl porous alloys“, Mater. Sci. Technol. 31 (2015) 1388-1391. http://dx.doi.org/10.1179/1743284714Y.0000000725

366. K. A. Darling, M. A. Tschopp and Z. K. Liu, “Rebuttal comments on “Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps”,” Comput. Mater. Sci. 107 (2015) 238-242. http://dx.doi.org/10.1016/j.commatsci.2015.04.052

365. W. Y. Wang, J. J. Han, H. Z. Fang, J. Wang, Y. F. Liang, S. L. Shang, Y. Wang, X. J. Liu, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Anomalous structural dynamics in liquid Al80Cu20: an ab initio molecular dynamics study”, Acta Mater. 97 (2015) 75-85. http://dx.doi.org/10.1016/j.actamat.2015.07.001

364. Y. J. Hu, J. Li, K. A. Darling, W. Y. Wang, B. K. Vanleeuwen, X. L. Liu, L. J. Kecskes, E. C. Dickey and Z. K. Liu, “Nano-sized Superlattice Clusters Created by Oxygen Ordering in Mechanically Alloyed Fe Alloys”, Sci. Rep. 5 (2015) 11772. http://dx.doi.org/10.1038/srep11772

363. L. Chen, J. Chen, R. A. Lebensohn, Y. Z. Ji, T. W. Heo, S. Bhattacharyya, K. Chang, S. Mathaudhu, Z. K. Liu and L. Q. Chen, “An integrated fast Fourier transform-based phase-field and crystal plasticity approach to model recrystallization of three dimensional polycrystals”, Comput. Method Appl. M. 285 (2015) 829-848. http://dx.doi.org/10.1016/j.cma.2014.12.007

362. J. J. Si, T. Wang, Y. D. Wu, Y. H. Cai, X. H. Chen, W. Y. Wang, Z. K. Liu and X. Hui, “Cr-based bulk metallic glasses with ultrahigh hardness”, Appl. Phys. Lett. 106 (2015) 251905. http://dx.doi.org/10.1063/1.4923210

361. X. L. Liu, T. Gheno, B. B. Lindahl, G. Lindwall, B. Gleeson and Z. K. Liu, “First-principles calculations, experimental study, and thermodynamic modeling of the Al-Co-Cr system”, PLOS One, 10 (2015) e0121386. http://dx.doi.org/10.1371%2Fjournal.pone.0121386

360. Y. Wang, W. Y. Wang, L. Q. Chen, and Z. K. Liu, “Bonding charge density from atomic perturbations”, J. Comput. Chem.36 (2015) 1008-1014.(Cover Image) http://dx.doi.org/10.1002/jcc.23880

359. S. L. Shang, Y. Wang, and Z. K. Liu, “First-principles thermodynamics at finite temperatures: Perspective on ordered and disordered phases”, Mater. China 34 (2015) 297-304. http://dx.doi.org/10.7502/j.issn.1674-3962.2015.04.06

358. L. Song, X. J. Xu, C. Peng, Y. L. Wang, Y. F. Liang, S. L. Shang, Z. K. Liu, and J. P. Lin, “Deformation behavior and 6H-LPSO structure formation at nanoindentation in lamellar high Nb containing TiAl alloy”, Philos. Mag. Lett. 95 (2015) 85-91. http://dx.doi.org/10.1080/09500839.2015.1009515

357. S. L. Shang, Y. Wang, P. W Guan, W. Y. Wang, H. Z. Fang, T. Anderson, and Z. K. Liu, “Insight into structural, elastic, phonon, and thermodynamic properties of a-sulfur and energy-related sulfides: A comprehensive first-principles study”, J. Mater. Chem. A 3 (2015) 8002-8014. http://dx.doi.org/10.1039/C4TA07062C

356. A. Leineweber, S. L. Shang, and Z. K. Liu, “Elastic anisotropy of iron carbides with trigonal-prismatic coordination of C by Fe”, J. Alloys Compd. 633 (2015) 390-394. http://dx.doi.org/10.1016/j.jallcom.2015.02.040

355. W. Y. Wang, B. C. Zhou, J. J. Han, H. Z. Fang, S. L. Shang, Y. Wang, X. Hui and Z. K. Liu, “Prediction of diffusion coefficients in liquids and solids”, Defect and Diffusion Forum 364 (2015) 182-191. http://dx.doi.org/10.4028/www.scientific.net/DF.4.182

354. Weiwei Xu, Yi Wang, Cuiping Wang, Xingjun Liu, and Zi-Kui Liu, “Alloying effects of Ta on the mechanical properties of γ’ Co3(Al, W): A first-principles”, Scripta Materialia 100 (2015) 5-8 http://dx.doi.org/10.1016/j.scriptamat.2014.11.029

353. P. F. Ou, J. Wang, S. L. Shang, L. Chen, Y. Du, Z. K. Liu, F. Zheng, “A first-principles study of structure, elasticity, and thermal decomposition of Ti1-xTMxN (TM = Y, Zr, Nb, Hf, and Ta) alloys”, Surf. Coat. Technol. 264 (2015) 41-48. http://dx.doi.org/10.1016/j.surfcoat.2015.01.024

352. Z. H. Nie, Y. D. Wang, S. L. Shang, Q. S. Zeng, Y. Ren, D. M. Liu, W. G. Yang, Y. Wang, and Z. K. Liu, “Strain-induced dimensionality crossover of precursor modulations in Ni2MnGa”, Appl. Phys. Lett. 106 (2015) 021910. http://dx.doi.org/10.1063/1.4906333

351. A. Leineweber, S. L. Shang, and Z. K. Liu, “C-vacancy concentration in cementite, Fe3C1-z, in equilibrium with α-Fe[C] and γ-Fe[C]”, Acta Mater 86 (2015) 374-384. http://dx.doi.org/10.1016/j.actamat.2014.11.046

350. Huazhi Fang, Yi Wang, Shunli Shang and Zi-Kui Liu, “Nature of ferroelectric-paraelectric phase transition and origin of negative thermal expansion in PbTiO3”, Phys. Rev. B. 91 (2015), 024104. http://dx.doi.org/10.1103/PhysRevB.91.024104

349. W. Y. Wang, S. L. Shang, Y. Wang, H. Z. Fang, S. N. Mathaudhu, X. Hui, and Z. K. Liu, “Impact of W on the structure evolution and diffusivity of Ni-W metal melts: Ab initio molecular dynamics study”, J. Mater. Sci. 50 (2015), 1071-1081.http://dx.doi.org/10.1007/s10853-014-8664-7

348. X. L. Liu, B. K. VanLeeuwen, S. L. Shang, Y. Du, and Z. K. Liu, “On the scaling factor in Debye-Grüneisen model: A case study of the Mg-Zn binary system”, Computational Materials Science. 98 (2015), 34-41, http://dx.doi.org/10.1016/j.commatsci.2014.10.056

347. Zhangfeng Zheng, Huazhi Fang, ZiKui Liu and Yan Wang, “A Fundamental Stability Study for Amorphous LiLaTiO3 Solid Electrolyte”, J. Electrochem. Soc., 162 (2015), A244-A248, http://dx.doi.org/10.1149/2.0011503jes

346. C. P. Guo, S. L. Shang, Z. M. Du, P. D. Jablonski, M. C. Gao, and Z. K. Liu, “Thermodynamic modeling of the CaO–CaF2–Al2O3 system aided by first-principles calculations”, CALPHAD., 83 ( 2015), 102–112, http://dx.doi.org/doi:10.1016/j.calphad.2014.12.002

345. Chenyu Zou, Yun Kyung Shin, Adri C.T. van Duin, Huazhi Fang and Zi Kui Liu, “Molecular dynamics simulations of the effects of vacancies on nickel self-diffusion, oxygen diffusion and oxidation initiation in nickel using the ReaxFF reactive force field”, Acta Mater., 83 ( 2015), 102–112, http://dx.doi.org/10.1016/j.actamat.2014.09.047

344. V. R. Manga, S. L. Shang, W. Y. Wang, Yi Wang, J. Liang, V. H. Crespi and Z. K. Liu, “Anomalous phonon stiffening associated with the (111) anti phase boundary in L1(2) Ni3Al”, Acta. Mater. (2015), 287-294 http://dx.doi.org/10.1016/j.actamat.2014.09.005

343. J. Li, L. Huang, Y. F. Liang, F. Ye, J. P. Lin, S. L. Shang, and Z. K. Liu, “Crystal structure and phase stability of AlSc in the near-equiatomic Al-Sc alloy”, J. Alloys Compd. 618 (2015), 192–196 http://dx.doi.org/10.1016/j.jallcom.2014.08.111

2014

342. Z. K. Liu and D. L. McDowell, “The Penn State-Georgia Tech CCMD: Ushering in the ICME Era”, Integrating Materials and Manufacturing Innovation, (2014) 3:28 http://dx.doi.org/10.1186/s40192-014-0028-2

341. R. Martukanitz, P. Michaleris, T. Palmer, T. DebRoy, Z.-K. Liu, R. Otis, T.-W. Heo, and L-Q. Chen, “Towards an Integrated Computational System for Describing the Additive Manufacturing Process for Metallic Materials,” Additive Manufacturing 1-4 (2014), 52-63 http://dx.doi.org/10.1016/j.addma.2014.09.002

340. Paul Witherell, Shaw Feng, Timothy W. Simpson, David B. Saint John, Pan Michaleris, Zi-Kui Liu, Long-Qing Chen and Rich Martukanitz, “Toward Metamodels for Composable and Reusable Additive Manufacturing Process Models”, J. Manuf. Sci. Eng. 136, 061025 (2014) http://dx.doi.org/10.1115/1.4028533

339. F. L. Dri, S. L. Shang, L. G. Hector Jr., P. Saxe, Z. K. Liu, R. J. Moon, P. D. Zavattieri, “Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Ibeta: A first-principles investigation”, Modelling Simul. Mater. Sci. Eng. 22 (2014) 085012. http://dx.doi.org/10.1088/0965-0393/22/8/085012

338. Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Rafal Kozubski, Zi-Kui Liu, Graeme E. Murch: “Thermotransport in binary system: case study on Ni50Al50 melt”, Philosophical Magazine, Vol. 94 (2014), pp 3574-3602, http://dx.doi.org/10.1080/14786435.2014.965236

337. Q. N. Gao, J. Wang, S. L. Shang, Y. Du, Z. K. Liu, “First-principles calculations of finite-temperature thermodynamic properties of binary solid solutions in the Al-Cu-Mg system”, CALPHAD 47 (2014) 196-210. http://dx.doi.org/10.1016/j.calphad.2014.10.004

336. Z. K. Liu, Y. Wang, and S. L. Shang, “Thermal expansion anomaly regulated by entropy”, Sci. Rep. 4 (2014) 7043. http://dx.doi.org/10.1038/srep07043

335. S. L. Shang, Y. Wang, G. Lindwall, N. R. Kelly, T. J. Anderson, and Z. K. Liu, “Cation disorder regulation by microstate configurational entropy in photovoltaic absorber materials Cu2ZnSn(S,Se)4”, J. Phys. Chem. C 118 (2014) 24884-24889. http://dx.doi.org/10.1021/jp508840s

334. Yi Wang, Long-Qing Chen, and Zi-Kui Liu, “YPHON: A Package for Calculating Phonons of Polar Materials”, Comput. Phys. Commun. 185 (2014), 2950–2968. http://www.sciencedirect.com/science/article/pii/S0010465514002288

333. D. C. Hofmann, J. Kolodziejska, S. Roberts, R. Otis, R. P. Dillon, J. Suh, Z. K. Liu and J. P. Borgonia, “Compositionally Graded Metals: A New Frontier of Additive Manufacturing,” J. Mater. Res., 29 (2014), 1899-1910 http://dx.doi.org/10.1557/jmr.2014.208

332. M. Khan, J. N. Xu, W. B. Cao and Z. K. Liu, “Mo-Doped TiO2 with Enhanced Visible Light Photocatalytic Activity: A Combined Experimental and Theoretical Study,” J. Nanosci. Nanotechnol. 14 (2014), 6865-6871. http://dx.doi.org/10.1166/jnn.2014.8985

331. J. J. Han, W. Y. Wang, C. P. Wang, X. D. Hui, X. J. Liu and Z. K. Liu, “Effect of solute atoms on glass-forming ability of Fe-Y-B alloy: ab initio molecular dynamics study”, Acta. Mater. 77 (2014) 96-110. http://dx.doi.org/10.1016/j.actamat.2014.04.070

330. Bi-Cheng Zhou, Shun-Li Shang and Zi-Kui Liu, “First-principles calculations and thermodynamic modeling of the Sn-Sr and Mg-Sn-Sr systems”, CALPHAD, Vol.46 (2014) 237-248. http://dx.doi.org/10.1016/j.calphad.2014.04.003

329. D. C. Hofmann, S. Roberts, R. Otis, J. Kolodziejska, R. P. Dillon, J. Suh, A. A. Shapiro, Z. K. Liu and J. P. Borgonia, “Developing Gradient Metal Alloys through Radial Deposition Additive Manufacturing,” Sci. Rep., 4 (2014) 5357. http://www.nature.com/srep/2014/140619/srep05357/full/srep05357.html

328. Y. Wang, S. H. Lee, L. A. Zhang, S. L. Shang, L. -Q. Chen, A. Derecskei-Kovacs, and Z. -K. Liu, “Quantifying Charge Ordering by Density Functional Theory: Fe3O4 and CaFeO3”, Chem. Phys. Letts. 607 (2014) 81–84. http://www.sciencedirect.com/science/article/pii/S0009261414004199

327. Campbell E. Carelyn, Kattner R. Ursula, Liu Zi-Kui, “The development of phase-based property data using the CALPHAD” Integrating Materials and Manufacturing Innovation, 3 (2014) p12. https://doi.org/10.1186/2193-9772-3-12

326. S. L. Shang, Y. Wang, Y. Du, M. A. Tschopp, and Z. K. Liu, “Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys”, Comput. Mater. Sci. 91 (2014) 50-55. http://dx.doi.org/10.1016/j.commatsci.2014.04.040

325. H. Zhang, S. L. Shang, W. Y. Wang, Y. Wang, X. D. Hui, L. Q. Chen and Z. K. Liu, “Structure and energetics of Ni from ab initio molecular dynamics calculations”, Computational Materials Science, 89 (2014) 242-246. http://dx.doi.org/10.1016/j.commatsci.2014.03.031

324. J. Wang, Y. Du, S.L. Shang, Z. K. Liu, Y. W. Li, “Effects of alloying elements on elastic properties of Al by first-principles calculations”, J. Min. Metall. Sect. B-Metall., 50 (2014) 37-44. http://dx.doi.org/10.2298/JMMB140116002W.

323. S. L. Shang, H. Z. Fang, J. Wang, C. P. Guo, Y. Wang, P. D. Jablonski, Y. Du, and Z. K. Liu, “Vacancy mechanism of oxygen diffusivity in bcc Fe: A first-principles study”, Corros. Sci. 83 (2014) 94-102. http://dx.doi.org/10.1016/j.corsci.2014.02.009

322. S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Solution-based thermodynamic modeling of the Ni–Al–Mo system using first-principles calculations”, CALPHAD,Vol.46, 2014, 124-133, http://dx.doi.org/10.1016/j.calphad.2014.03.002

321. Y. J. Hu, A. C. Lieser, A. Saengdeejing, L. J. Kecskes and Z. K. Liu, “Glass formability of W-based alloys through thermodynamic modeling: W-Fe-Hf-Pd-Ta and W-Fe-Si-C”, Intermetallics, 48 (2014), 79–85. http://dx.doi.org/10.1016/j.intermet.2013.10.010

320. Zi-Kui Liu, “Perspective on Materials Genome®”, Chin. Sci. Bull., 2014. http://dx.doi.org/10.1007/s11434-013-0072-x , Chinese version at #300

319. C. Z. Hargather, S. L. Shang, Y. Du, and Z. K. Liu, “A first-principles study of self-diffusion coefficients of fcc Ni”, Computational Materials Science, Volume 86C, (2014), 17-23. http://dx.doi.org/10.1016/j.commatsci.2014.01.003

318. S. L. Shang, W. Y. Wang, B. C. Zhou, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, and Z. K. Liu, “Generalized stacking fault energy, ideal strength, and twinnability of dilute Mg-based alloys: A first-principles study of shear deformation”, Acta Mater. 67 (2014) 168-180. http://dx.doi.org/10.1016/j.actamat.2013.12.019

317. Zhangfeng Zheng, Huazhi Fang, Fan Yang, Zi-Kui Liu and Yan Wang, “Amorphous LiLaTiO3 as Solid Electrolyte Material”, J. Electrochem. Soc., Volume 6, Issue 4, 2014: A473-A479. http://dx.doi.org/10.1149/2.006404jes.

316. H. Z. Fang, S. L. Shang, Y. Wang, Z. K. Liu, D. Alfonso, D. E. Alman, Y. K. Shin, C. Y. Zou, A. C. T. van Duin, Y. K. Lei and G. F. Wang, First-Principles Studies on Vacancy-modified Interstitial Diffusion Mechanism of Oxygen in Nickel, Associated with Large-Scale Atomic Simulation Techniques, Journal of Applied Physics,115 (2014) 043501. http://dx.doi.org/10.1063/1.4861380

315. K.A. Darling, M.A. Tschopp, B.K. VanLeeuwen, M.A. Atwater, Z. K. Liu, “Mitigating grain growth in binary nanocrystalline alloys through solute selection based on thermodynamic stability maps”, Computational Materials Science, 84 (2014) 255-266. http://dx.doi.org/10.1016/j.commatsci.2013.10.018

314. A. J. Wang, S. L. Shang, M. Z. He, Y. Du, L. Chen, R. Zhang, D. L. Chen, B. B. Fan, F. Y. Meng, and Z. K. Liu, “Temperature-dependent elastic stiffness constants of fcc-based metal nitrides from first-principles calculations”, J. Mater. Sci. 49 (2014) 424-432. http://dx.doi.org/10.1007/s10853-013-7721-y

313. Zhi-Gang Mei, Shunli Shang, Yi Wang and Zi-Kui Liu, “First-principles study of the mechanical properties and phase stability of TiO2”, Comput. Mater. Sci., 83 (2014) 114-119. http://dx.doi.org/10.1016/j.commatsci.2013.11.020

312. W. Y. Wang, S. L. Shang, Y. Wang, Z. G. Mei, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Effects of alloying elements on stacking fault energies and electronic structures of binary Mg alloys: A first-principles study”, Mater. Res. Lett., 2 (2014) 29-36. http://dx.doi.org/10.1080/21663831.2013.858085

311. Weiwei Xu, Jiajia Han, Cuiping Wang, Yi Zhou, Yi Wang, Yongwang Kang, Bin Wen, Xingjun Liu and Z. K. Liu, “Temperature-dependent mechanical properties of alpha-/beta-Nb5Si3 phases from first-principles calculations”, Intermetallics, 46 (2014), 72-79. http://dx.doi.org/10.1016/j.intermet.2013.10.027

310. C.E. Campbell, U.R. Kattner, Z.K. Liu, “File and data repositories for Next Generation CALPHAD”, Scr. Mater. 70 (2014), 7-11. http://dx.doi.org/10.1016/j.scriptamat.2013.06.013

309. W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, L. J. Kecskes, S. N. Mathaudhu, X. Hui and Z. K. Liu, Electronic structure of long periodic stacking orders in Mg: A first-principles study. J. Alloy. Compd., 586 (2014), 656-662. http://dx.doi.org/10.1016/j.jallcom.2013.10.068

308. Y. F. Liang, F. Yang, L. Q. Zhang, J. P. Lin, S. L. Shang, Z. K. Liu, “Reaction behavior and pore formation mechanism of TiAl-Nb porous alloys prepared by elemental powder metallurgy”, Intermetallics, 44 (2014), 1–7. http://dx.doi.org/10.1016/j.intermet.2013.08.001

2013

307. D. Y. Lin, Y. Wang, S. L. Shang, Z. P. Lu, Z. K. Liu, and X. D. Hui, “A new many-body potential with the second-moment approximation of tight-binding scheme for Hafnium,” Sci. China-Phys. Mech. Astron. 56 (11), 2071-2080 (2013). http://link.springer.com/article/10.1007%2Fs11433-013-5219-x

306. Yi Wang, Shunli Shang, Long-Qing Chen, and Zi–Kui Liu, “Density functional theory based database development and CALPHAD automation”, JOM, 65 (2013), 1533-39. http://link.springer.com/article/10.1007/s11837-013-0751-8

305. J. J. Han, W. Y. Wang, C. P. Wang, X. D. Hui, X. J. Liu and Z. K. Liu, “Origin of enhanced glass-forming ability of Ce-containing Al–Fe alloy: Ab initio molecular dynamics study”, Intermetallics, Volume 46, Pages 29–39 (2013). http://dx.doi.org/10.1016/j.intermet.2013.10.012

304. J. J. Han, W. Y. Wang, C. P. Wang, Y. Wang, X. J. Liu, and Z. K. Liu, “Accurate determination of thermodynamic properties for liquid alloys based on ab initio molecular dynamics simulation”, Fluid Phase Equilibria 360, 44 (2013). http://dx.doi.org/10.1016/j.fluid.2013.09.006

303. R. Gao, Y. F. Zhao, X. J. Liu, Z. K. Liu, and X. Hui, “Ab initio molecular dynamics simulation of the liquid and amorphous structure of Mg65Cu25Gd10 alloy,” Physica B 426, 65-70 (2013). http://dx.doi.org/10.1016/j.physb.2013.06.002

302. Sung Hoon Lee, Venkateswara Rao Manga, Michael F. Carolan, and Zi-Kui Liu, “Defect chemistry and phase equilibria of (La1-xCax)FeO3-d: Part II – Thermodynamic modeling”, J. Electrochem. Soc. 2013 volume 160, issue 10, F1103-F1108. http://dx.doi.org/10.1149/2.105309jes

301. A. van de Walle, P. Tiwary, M. de Jong, D. L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, Z. K. Liu, “Efficient stochastic generation of Special Quasirandom Structures”, CALPHAD, 42 (2013) 13–18. http://dx.doi.org/10.1016/j.calphad.2013.06.006

300. Zi-Kui Liu, “Perspective on Materials Genome®”, Chin. Sci. Bull. (in Chinese), 2013, 58(35): 3618–3622, http://engine.scichina.com/publisher/scp/journal/CSB/58/35/10.1360/csb2013-58-35-3618, Journal page , English version at #320.

299. W. W. Xu, J. J. Han, Y. Wang, C. P. Wang, X. J. Liu, and Z.K. Liu, “First-principles investigation of electronic, mechanical and thermodynamic properties of the L12 ordered Co3(M, W) (M = Al, Ge, Ga) phases”, Acta Mater.Volume 61, Issue 14, August 2013, Pages 5437–5448. http://dx.doi.org/10.1016/j.actamat.2013.05.032

298. S. L. Shang, Y. Wang, W. Y. Wang, H. Z. Fang, and Z. K. Liu, “Low energy structures of lithium-ion battery materials Li(MnxNixCo1-2x)O2 revealed by first-principles calculations”, Appl. Phys. Lett. 103 (2013) 053903. http://dx.doi.org/10.1063/1.4817763

297. Yi Wang, Lei A. Zhang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, “Accurate Calculation of Phonon Dispersions of CaF2 and CeO2, Phys. Rev. B 88, 024304 (2013). http://dx.doi.org/10.1103/PhysRevB.88.024304

296. Yi Wang, Chris Nelson, Alexander Melville, Benjamin Winchester, Shunli Shang, Zi-Kui Liu, Darrell G. Schlom, Xiaoqing Pan, and Long-Qing Chen, “BiFeO3 Domain Wall Energies and Structures: A Combined Experimental and Density Functional Theory+U Study”, Phys. Rev. Lett. 110, 267601 (2013). http://link.aps.org/doi/10.1103/PhysRevLett.110.267601

295. X. L. Liu, C. Z. Hargather, Z. K. Liu “First-principles aided thermodynamic modeling of the Nb-Re system” CALPHAD, 41 (2013) 119–127, http://dx.doi.org/10.1016/j.calphad.2013.02.006

294. X. Hui, D. Y. Lin, X. H. Chen, W. Y. Wang, Y. Wang, S. L. Shang and Z. K. Liu, Structural mechanism for ultrahigh strength Co-based metallic glasses. Scripta Mater, 68 (2013) 257-260, http://dx.doi.org/10.1016/j.scriptamat.2012.10.030

293. F. Yang, L. Q. Zhang, J. P. Lin, Y. F. Liang, Y. H. He, S. L. Shang, and Z. K. Liu, “Pore structure and gas permeability of high Nb-containing TiAl porous alloys by elemental powder metallurgy for microfiltration application”, Intermetallics 33 (2013) 2-7. http://dx.doi.org/10.1016/j.intermet.2012.07.022

292. Y. Zhong, A. Saengdeejing, L. Kecskes, B. Klotz, and Z. K. Liu, “Thermodynamic modeling of Cu-Hf binary system”, Acta Mater. 61 (2013) 660-669. http://dx.doi.org/10.1016/j.actamat.2012.10.014

2012

291. J. Li, E.C. Dickey, B.K. VanLeeuwen, Z. Liu and K.A. Darling, “Coherent, Oxygen-Rich Nano-Clusters In Fe-1at%Zr Alloy”, Microsc. Microanal. 18 (Suppl 2), 2012, 1888-1889 http://dx.doi.org/10.1017/S1431927612011294

290. J. J. Han, C. P. Wang, X. J. Liu, Y. Wang and Z. K. Liu, “First-principles calculation of structural, mechanical, magnetic and thermodynamic properties for gamma-M23C6 (M = Fe, Cr) compounds,” J. Phys.: Condens. Matter, 24 (2012) 505503. http://dx.doi.org/10.1088/0953-8984/24/50/505503

289. S. L. Shang, C. L. Zacherl, H. Z. Fang, Y. Wang, Y. Du, and Z. K. Liu, “Effects of alloying element and temperature on the stacking fault energies of dilute Ni-base superalloys”, J. Phys.: Condens. Matter 24 (2012) 505403. http://dx.doi.org/10.1088/0953-8984/24/50/505403

288. C. M. Brooks, R. Misra, J. A. Mundy, L. A. Zhang, B. S. Holinsworth, K. R. O’Neal, T. Heeg, W. Zander, J. Schubert, J. L. Musfeldt, Z. K. Liu, D. A. Muller, P. Schiffer, and D. G. Schlom, “The adsorption-controlled growth of LuFe2O4 by molecular-beam epitaxy”, Appl. Phys. Lett. 101, 132907 (2012) http://link.aip.org/link/doi/10.1063/1.4755765

287. A. Saengdeejing, J. E. Saal, V. R. Manga, Z. K. Liu, “Defects in boron carbide: First-principles calculation and CALPHAD modeling”, Acta Mater. 60 (2012) 7207-7215. http://dx.doi.org/10.1016/j.actamat.2012.09.029

286. S. K. Yang, B. Kiraly, W. Y. Wang, S. L. Shang, B. Q. Cao, H. B. Zeng, Y. H. Zhao, W. Z. Li, Z. K. Liu, W. P. Cai, and T. J. Huang, “Fabrication and Characterization of Beaded SiC Quantum Rings with Anomalous Red Spectral Shift,” Adv. Mater. 2012, 24, 5598–5603. http://dx.doi.org/10.1002/adma.201202286

285. W. Y. Wang, S. L. Shang, Y. Wang, K. A. Darling, S. N. Mathaudhu, X. Hui and Z. K. Liu, “Electron localization morphology of the basal-plane stacking faults in Mg: A first-principles study”, Chem. Phys. Lett. 551 (2012) 121–125. http://dx.doi.org/10.1016/j.cplett.2012.09.028

284. M. Mantina, Y. Wang, R. Arroyave, S. L. Shang, L. Q. Chen, Z. K. Liu, “First-principles Approach to Transition States of Diffusion”, J. Phys.: Condens. Matter 24 (2012) 305402. http://dx.doi.org/10.1088/0953-8984/24/30/305402

283. S. L. Shang, D. E. Kim, C. L. Zacherl, Y. Wang, Y. Du, and Z. K. Liu, “Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations”, J. Appl. Phys. 112 (2012) 053515. http://dx.doi.org/10.1063/1.4749406

282. W. Y. Wang, S. L. Shang, H. Z. Fang, H. Zhang, Y. Wang, S. Mathaudhu, X. Hui and Z. K. Liu, “Effect of composition on atomic structure,diffusivity and viscosity of liquid Al-Zr alloys”, Metall. Mater. Trans. A, 43 (2012) 3471-3480, http://dx.doi.org/10.1007/s11661-011-1054-8

281. A. J. Wang, S. L. Shang, Y. Du, L. Chen, J. C. Wang, and Z. K. Liu, “Effects of pressure and vibration on the thermal decomposition of cubic Ti1-xAlxN, Ti1-xZrxN, and Zr1-xAlxN coatings: A first-principles study”, J. Mater. Sci. 47 (2012) 7621-7627. http://dx.doi.org/10.1007/s10853-011-6223-z

280. Z. K. Liu, X Li, and Q. M. Zhang, “Maximizing Coexisting Phases Near Invariant Critical Points for Giant Electrocaloric and Electromechanical Responses in Ferroelectrics”, App. Phys. Lett. 101, 082904 (2012) http://dx.doi.org/10.1063/1.4747275

279. S. L. Shang, L. G. Hector, Jr., S. Q. Shi, Y. Qi, Y. Wang, and Z. K. Liu, “Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory”, Acta Mater. 60 (2012) 5204-5216. http://dx.doi.org/10.1016/j.actamat.2012.06.006

278. A. C. Lieser, C. L. Zacherl, A. Saengdeejing, Z. K. Liu, and L. J. Kecskes, “First-principles calculations and thermodynamic re-modeling of the Hf-W system”, CALPHAD 38 (2012) 92-99. http://dx.doi.org/10.1016/j.calphad.2012.04.005

277. G. Sheng, S. Bhattacharyya, H. Zhang, K. Chang, S. L. Shang, S.N. Mathaudhu, Z. K. Liu and L. Q. Chen, “Effective elastic properties of polycrystals based on phase-field description” Mater. Sci. Eng. A, 554(2012), 67-71. http://dx.doi.org/10.1016/j.msea.2012.06.012

276. Z. K. Liu, Z. G. Mei, Y. Wang, and S. L. Shang, “Nature of ferroelectric-paraelectric transition”, Philos. Mag. Lett. 92 (2012) 399-407. http://dx.doi.org/10.1080/09500839.2012.683541

275. Y. Wang, H. Z. Fang, C. L. Zacherl, Z. G. Mei, S. L. Shang, L. Q. Chen, P. D. Jablonski, and Z. K. Liu, “First-principles lattice dynamics, thermodynamics, and elasticity of Cr2O3″, Surface science 606, 1422 (2012). http://dx.doi.org/10.1016/j.susc.2012.05.006

274. Y. Wang, S. L. Shang, Z. K. Liu, and L. Q. Chen, “Mixed-space approach for calculation of vibration-induced dipole-dipole interactions”, Phys. Rev. B 85, 224303(2012). http://link.aps.org/doi/10.1103/PhysRevB.85.224303

273. C. L. Zacherl, S. L. Shang, A. Saengdeejing, and Z. K. Liu, “Phase stability and thermodynamic modeling of the Re-Ti system supplemented by first-principles calculations”, CALPHAD, 38, (2012) 71-80, http://dx.doi.org/10.1016/j.calphad.2012.05.001.

272. A. Leineweber, F. Lienert, S. L. Shang, Z. K. Liu, and E. J. Mittemeijer, “Ni3N compound layers produced by gaseous nitriding of nickel substrates; layer growth, macrostresses and intrinsic elastic anisotropy”, J. Mater. Res., 27 (2012) 1531-1541. http://dx.doi.org/10.1557/jmr.2012.40

271. H. Z. Fang, Y. Wang, S. L. Shang, Paul D. Jablonski and Z. K. Liu. “First-principles calculations of interfacial and segregation energies in a-Cr2O3”. J. Phys.: Condens. Matter 24 (2012) 225001. http://dx.doi.org/10.1088/0953-8984/24/22/225001

270. G. Sheng, J. M. Hu, J. X. Zhang, Y. L. Li, Z. K. Liu and L. Q. Chen, “Phase-field simulations of thickness-dependent domain stability in PbTiO3 thin films”, Acta Materialia 60 (2012) 3296–3301. http://dx.doi.org/10.1016/j.actamat.2012.03.003

269. A. J. Wang, S. L. Shang, D. D. Zhao, J. Wang, L. Chen, Y. Du, Z. K. Liu, T. Xu, and S. Q. Wang, “Structural, phonon and thermodynamic properties of fcc-based metal nitrides from first-principles calculations”, CALPHAD 37 (2012) 126-131. http://dx.doi.org/10.1016/j.calphad.2012.02.008

268. A. Leineweber, S. L. Shang, Z. K. Liu, M. Widenmeyer, and R. Niewa, “Crystal structure determination of Hägg carbide c-Fe5C2 by first-principles calculations and Rietveld refinement”, Z. Kristallogr. 227 (2012) 207-220. http://dx.doi.org/10.1524/zkri.2012.1490

267. S. L. Shang, W. Y. Wang, Y. Wang, Y. Du, J. X. Zhang, A. D. Patel, and Z. K. Liu, “Temperature-dependent ideal strength and stacking fault energy of fcc Ni: A first-principles study of shear deformation”, J. Phys.: Condens. Matter 24 (2012) 155402. http://dx.doi.org/10.1088/0953-8984/24/15/155402

266. D. E. Kim, S. L. Shang, and Z. K. Liu, “Effects of alloying elements on thermal expansions of γ-Ni and γ’-Ni3Al by first-principles calculations”, Acta Mater. 60 (2012) 1846-1856 http://dx.doi.org/10.1016/j.actamat.2011.12.005

265. H. Z. Fang, W. Y. Wang, Paul D. Jablonski and Z. K. Liu,”Effects of reactive elements on the structure and diffusivity of liquid chromia: An ab initio molecular dynamics study”, Phys. Rev. B, 85, 014207 (2012), http://dx.doi.org/10.1103/PhysRevB.85.014207

264. S. L. Shang, Y. Wang, Z. G. Mei, X. D. Hui, and Z. K. Liu, “Lattice dynamics, thermodynamics, and bonding strength of lithium-ion battery materials LiMPO4 (M = Mn, Fe, Co, and Ni): A comparative first-principles study”, J. Mater. Chem.,22(2012)1142-1149, http://dx.doi.org/10.1039/C1JM13547C

263. H. Zhang, S. L. Shang, Y. Wang, L. Q. Chen, Z. K. Liu, “Thermodynamic properties of Laves phase in the Mg-Al-Ca system at finite temperature from first-principles”, Intermetallics 22 (2012) 17-23, http://dx.doi.org/10.1016/j.intermet.2011.08.019

262. J. Wróbel, L. G. Hector Jr., W. Wolf, S. L. Shang, Z. K. Liu, and K. J. Kurzydlowski, “Thermodynamic and mechanical properties of lanthanum – magnesium phases from density functional theory”, J. Alloys Compd. 512 (2012) 296-310. http://dx.doi.org/10.1016/j.jallcom.2011.09.085

2011

261. Y. Wang, C. L. Zacherl, S. L. Shang, L.-Q. Chen, and Z.-K. Liu, “Phonon dispersions in random alloys: A formulism based on SQS force constants”, 2011 J. Phys.: Condens. Matter 23 485403 doi:10.1088/0953-8984/23/48/485403

260. J. Wang, S. L. Shang, Y. Wang, Z. G. Mei, Y. F. Liang, Y. Du, and Z. K. Liu, “First-principles calculations of binary Al compounds: enthalpies of formation and elastic properties”, CALPHAD, 35 (2011) 562–573. http://dx.doi.org/10.1016/j.calphad.2011.09.009

259. A. M. Elmadani, D. J. Green, Z. G. Mei, Z. K. Liu, and S. Dynan, “Effect of Lead Oxide Vapor on the Strength of Alumina”, Int. J. Appl. Ceram. Technol., 8 [6] 1517–1524 (2011) http://dx.doi.org/10.1111/j.1744-7402.2011.02619.x

258. J. C. Wu, J. Zheng, C. L. Zacherl, P. Wu, Z. K. Liu, and R. Xu, Hybrid functionals study of band bowing, band edges and electronic structures of Cd1-xZnxS solid solution, The Journal of Physical Chemistry: C, 2011, 115, 19741–19748, http://dx.doi.org/10.1021/jp204799q

257. A. Saengdeejing, Y. Wang, and Z. K. Liu, “Effect of carbon on lattice parameters of the MgB2 thin films: A computational study”, Physica C, 471 (19-20), 2011, 553-557, http://dx.doi.org/10.1016/j.physc.2011.07.002

256. S. L. Shang, L. G. Hector Jr., Y. Wang, and Z. K. Liu, “Anomalous energy pathway of vacancy migration and self-diffusion in hcp Ti”, Phys. Rev. B 83 (2011) 224104, http://dx.doi.org/10.1103/PhysRevB.83.224104

255. Y. Wang, S. L. Shang, L. Q. Chen and Z. K. Liu, “Magnetic Excitation and Thermodynamics of BaFe2As2″ Int J. Quantum Chem. 111, 3565-3570 (2011), http://dx.doi.org/10.1002/qua.22865

254. X. S. Zhao, S. L. Shang, Z. K. Liu, and J. Y. Shen, “Elastic properties of cubic, tetragonal and monoclinic ZrO2 from first-principles calculations”, J. Nucl. Mater., 415 (1), 2011, pp. 13-17, http://dx.doi.org/10.1016/j.jnucmat.2011.05.016.

253. Y. F. Liang, S. L. Shang, J. Wang, Y. Wang, F. Ye, J. P. Lin, G. L. Chen, and Z. K. Liu, “First-principles calculations of phonon and thermodynamic properties of Fe-Si compounds”, Intermetallics, 19(10), 2011, pp. 1374-1384, http://dx.doi.org/10.1016/j.intermet.2011.04.009

252. Z. G. Mei, Y. Wang, S. L. Shang, and Z. K. Liu, “First-principles study of the lattice dynamics and thermodynamics of TiO2 polymorphs”, Inorg. Chem., 2011, 50 (15), pp 6996-7003, http://pubs.acs.org/doi/abs/10.1021/ic200349p

251. Jianchuan Wang, Yong Du, Honghui Xu, Chao Jiang, Yi Kong, Lixian Sun, Zi-Kui Liu, “Native defects in LiNH2: A first-principles study”, Phys. Rev. B 84 (2011) 024107, http://dx.doi.org/10.1103/PhysRevB.84.024107

250. Zi-Kui Liu, Yi Wang, and Shun-Li Shang, “Origin of Negative Thermal Expansion Phenomenon in Solids”, Scr. Mater. 65 (8), 2011, 664-667, http://dx.doi.org/10.1016/j.scriptamat.2011.07.001

249. W. Y. Wang, H. Z. Fang, S. L. Shang, H. Zhang, Y. Wang, X. Hui, S. Mathaudhu, and Z. K. Liu, “Atomic structure and diffusivity in liquid Al80Ni20 by ab initio molecular dynamics simulations”, Physica B: Condensed Matter, 406 (2011), 3089-3097, http://dx.doi.org/10.1016/j.physb.2011.05.013

248. D. E. Kim, J. E. Saal, L. Zhou, S. L. Shang, Y. Du, and Z. K. Liu, “Thermodynamic Modeling of the Fcc Order/Disorder Transformations in the Co-Pt System”, CALPHAD, 35(3) (2011), pp. 323-330, http://dx.doi.org/10.1016/j.calphad.2011.04.005

247. S. L. Shang, Y. Wang, D. E. Kim, C. L. Zacherl, Y. Du, and Z. K. Liu, “Structural, vibrational, and thermodynamic properties of ordered and disordered Ni1-xPtx alloys from first-principles calculations”, Phys. Rev. B, Vol. 83, 2011, 144204, http://dx.doi.org/10.1103/PhysRevB.83.144204

246. Yi Wang, James E. Saal, Pingping Wu, Jianjun Wang, Shunli Shang, Zi-Kui Liu, and Long-Qing Chen, “First-principles lattice dynamics and heat capacity of BiFeO3”, Acta Mater. 59 (2011) 4229-4234. http://dx.doi.org/10.1016/j.actamat.2011.03.047

245. S. L. Shang, J. Wang, Y. Wang, Y. Du, and Z. K. Liu, “Phonon and thermodynamic properties of Al-Mn compounds: A first-principles study”, Comput. Mater. Sci., Vol. 50, 2011, 2096-2103 http://dx.doi.org/10.1016/j.commatsci.2011.02.015

244. J. Wang, H.H. Xu, S.L. Shang, L.J. Zhang, Y. Du, W.Q. Zhang, S.H. Liu, P.S. Wang, and Z. K. Liu, “Experimental investigation and thermodynamic modeling of the Cu-Si-Zn system with the refined description for the Cu-Zn system”, CALPHAD, 35 (2011) 191-203, http://dx.doi.org/10.1016/j.calphad.2011.02.001

243. S. Ganeshan, L. G. Hector Jr., and Z. K. Liu, “First-principles calculations of impurity diffusion coefficients in dilute Mg alloys using the 8-frequency model”, Acta. Mat. 59 (2011) 3214-3228, http://dx.doi.org/10.1016/j.actamat.2011.01.062

242. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “Thermodynamics of multiferroic BiFeO₃: Applications for the deposition of BiFeO₃ thin films”, App. Phys. Lett. Vol. 98 (2011), 131904, http://dx.doi.org/10.1063/1.3573809

241. D. E. Kim, V. R. Manga, S. N. Prins and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Al-Pt binary system”, CALPHAD, 35 (2011), pp. 20-29,http://dx.doi.org/10.1016/j.calphad.2010.10.008

240. Y. Wang, J. E. Saal, S. L. Shang, X. D. Hui, L. Q. Chen, and Z. K. Liu,”Effects of Spin Structures on Fermi Surface Topologies in BaFe2As2″, Solid State Commun. 151, 272 (2011), http://dx.doi.org/10.1016/j.ssc.2010.12.012

2010

239. C. Y. Yu, X. D. Hui, X. H. Chen, X. J. Liu, D. Y. Lin, Z. K. Liu and G. L. Chen, “Ab initio molecular dynamics simulation of the atom packing and density of Al-Ni amorphous alloys,” Science China-Technological Sciences, Vol.53, 2010, 3175-3182, http://dx.doi.org/10.1007/s11431-010-4173-3

238. S. L. Shang, J. E. Saal, Z. G. Mei, Y. Wang, and Z. K. Liu, “Magnetic thermodynamics of fcc Ni from first-principles partition function approach”, J. Appl. Phys., Vol. 108, 2010, 123514, http://dx.doi.org/10.1063/1.3524480

237. J. E. Saal, D. Shin, A. J. Stevenson, G. L. Messing and Z. K. Liu, “First-principles thermochemistry and CALPHAD thermodynamic modeling of the Al2O3-Nd2O3-SiO2-Y2O3 pseudo-quaternary system”, J. Am. Cer. Soc., Vol. 93 Issue 12, (2010) 4158-4167, http://dx.doi.org/10.1111/j.1551-2916.2010.03993.x

236. V. R. Manga, J. E. Saal, Y. Wang, V. H Crespi, and Z. K. Liu,”Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al”, J. Appl. Phys., 108, 103509 (2010), http://dx.doi.org/10.1063/1.3513988

235. S. Ganeshan, L.G. Hector, Jr., and Z. K. Liu, “First-principles study of self-diffusion in hcp Mg and Zn”, Comput. Mater. Sci. Vol. 50, (2010), 301-307, http://dx.doi.org/10.1016/j.commatsci.2010.08.019

234. Y. Wang, J. J. Wang, J. E. Saal, S. L. Shang, L. -Q. Chen, and Z. K. Liu, “Phonon dispersion in Sr2RuO4 studied by a first-principles cumulative force-constant approach”, Phys. Rev. B 82, 172503 (2010) http://dx.doi.org/10.1103/PhysRevB.82.172503

233. J. E. Saal, Y. Wang, S. L. Shang, Z. K. Liu, “Thermodynamic Properties of Co3O4 and Sr6Co5O15 from First-Principles”, Inorg. Chem., 2010, 49 (22), pp 10291–10298, http://dx.doi.org/10.1021/ic100835a

232. G. Sheng, Y. L. Li, J. X. Zhang, S. Choudhury, Q. X. Jia, V. Gopalan, D. Schlom, Z. K. Liu and L. Q. Chen, “Phase transitions and domain stabilities in biaxially strained (001) SrTiO3 epitixal thin films” J. Appl. Phys., 108, 084113 (2010) http://dx.doi.org/10.1063/1.3488636

231. Y. Wang, J. E. Saal, Z. G. Mei, P. Wu, J. Wang, S. L. Shang, Z. K. Liu, and L. Q. chen, “A First-Principles Scheme to Phonons of High Temperature Phase: No Imaginary Modes for Cubic SrTiO3” Appl. Phys. Lett. 97, 162907 (2010) http://dx.doi.org/10.1063/1.3505338

230. Y. Wang, S. L. Shang, H. Zhang, L. -Q. Chen, and Z. K. Liu, “Thermodynamic Fluctuations in Magnetic States: Fe3Pt as a Prototype”, Phil. Mag. Lett. Vol. 90, 2010, 851-859.http://dx.doi.org/10.1080/09500839.2010.508446

229. C. L. Zacherl, J. E. Saal, Y. Wang, and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Re-Y system with extension to the Ni-Re-Y system”, Intermetallics, Vol. 18, (2010) 2412-2418. http://dx.doi.org/10.1016/j.intermet.2010.08.032

228. M. N. Task, D. E. Kim, Z. K. Liu, B. Gleeson, F. S. Pettit, G. H. Meier, “Phase Stability and Oxidation Behavior of an Alumina Scale-Forming NiCrAlY Alloy”, Oxid. Met. 74 (3-4) 179-191 (2010) http://dx.doi.org/10.1007/s11085-010-9206-6

227. S. L. Shang, H. Zhang, Y. Wang, and Z. K. Liu, “Temperature-dependent elastic stiffness constants of α- and θ-Al₂O₃ from first-principles calculations”, J. Phys.: Condens. Matter, Vol. 22, 2010, 375403. http://dx.doi.org/10.1088/0953-8984/22/37/375403

226. Y. Wang, J. E. Saal, J. J. Wang, A. Saengdeejing, S. L. Shang, L. Q. Chen, and Z. K. Liu, “Broken symmetry, strong correlation, and splitting between longitudinal and transverse optical phonons of MnO and NiO from first principles”, Phys. Rev. B, (Rapid Communication) 82, 081104 (2010). http://dx.doi.org/10.1103/PhysRevB.82.081104

225. S. L. Shang, Y. Wang, and Z. K. Liu, “Thermodynamic fluctuations among magnetic states from first-principles phonon calculations: The case of bcc Fe”, Phys. Rev. B, Vol. 82, 2010, 014425, http://dx.doi.org/10.1103/PhysRevB.82.014425

224. Z. K. Liu, H. Zhang, S. Ganeshan, Y. Wang , and S. N. Mathaudhu, “Computational Modeling of Effects of Alloying Elements on Elastic Coefficients”, Scr. Mater. 63 (2010) 686–691 http://dx.doi.org/10.1016/j.scriptamat.2010.03.049

223. Y. Wang, S. L. Shang, X. D. Hui, L. Q. Chen, and Z. K. Liu, “Effects of Spin Structures on Phonons in BaFe2As2”, Appl. Phys. Lett. 97, 022504 (2010), http://dx.doi.org/10.1063/1.3464166

222. S. H. Lee, V. R. Manga, and Z. K. Liu, “Effect of Mg, Ca, and Zn on stability of LiBH4 through computational thermodynamics” Int. J. Hydrogen. Energy, 35 (13) 2010, 6812-6821, http://dx.doi.org/10.1016/j.ijhydene.2010.04.014

221. J. H. Lee, X. Ke, R. Misra, J. F. Ihlefeld, X. S. Xu, Z. G. Mei, T. Heeg, M. Roeckerath, J. Schubert, Z. K. Liu, J.L. Musfeldt, P. Schiffer, and D.G. Schlom, “Adsorption-controlled growth of BiMnO₃ thin films by molecular-beam epitaxy” Appl. Phys. Lett. 96 (2010), 262905, http://dx.doi.org/10.1063/1.3457786

220. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “First-principles study of structural and elastic properties of monoclinic and orthorhombic BiMnO3”, J. Phys. Cond. Mat. 22 (2010) 295404, http://dx.doi.org/10.1088/0953-8984/22/29/295404

219. X. Hui, S. N. Liu, S. J. Pang, L. C. Zhuo, T. Zhang, G. L. Chen, Z. K. Liu, “High zirconium based bulk metallic glasses with large plasticity”, Scr. Mater., Vol. 63 (2), 2010, 239-242, http://dx.doi.org/10.1016/j.scriptamat.2010.03.065

218. S. L. Shang, A. Saengdeejing, Z. G. Mei, D. E. Kim, H. Zhang, S. Ganeshan, Y. Wang, and Z. K. Liu, “First-principles calculations of pure elements: Equations of state and elastic stiffness constants”, Comput. Mater. Sci., Vol. 48 (4), 2010, 813-826 http://dx.doi.org/10.1016/j.commatsci.2010.03.041

217. S. Ganeshan, S. L. Shang, Y. Wang, Z. K. Liu, “Temperature dependent elastic coefficients of Mg2X (X= Si, Ge, Sn, Pb) compounds from first-principles calculations”, J. Alloy. Compd., Vol. 498 (2), 2010, 191-198 http://dx.doi.org/10.1016/j.jallcom.2010.03.153

216. H. Zhang, S. L. Shang, Y. Wang, A. Saengdeejing, L. Q. Chen, Z. K. Liu, “First-principles calculations of elastic, phonon and thermodynamic properties of Al12Mg17”, Acta Mater., Vol. 58 (11), 2010, 4012-4018 http://dx.doi.org/10.1016/j.actamat.2010.03.020

215. G. Sheng, Y. L. Li, J. X. Zhang, S. Choudhury, Q. X. Jia, V. Gopalan, D. Schlom, Z. K. Liu and L. Q. Chen, “A modified Landau-Devonshire thermodynamic potential for strontium titanate” Appl. Phys. Lett., 96, 232902 (2010) http://dx.doi.org/10.1063/1.3442915

214. Y. Wang, J. J. Wang, H. Zhang, V. R. Manga, S. L. Shang, L. Q. Chen, and Z. K. Liu, “A First-principles Approach to Elasticity at Finite Temperatures”, J. Phys. Cond. Mat. 22 (2010) 225404, http://dx.doi.org/10.1088/0953-8984/22/22/225404

213. Y. Wang, L. Q. Chen, Z. K. Liu, and S. N. Mathaudhu, “First-principles Calculations of Twin-boundary and Stacking-fault Energies in Magnesium”, Scr. Mater. 62 (2010) 646–649, http://dx.doi.org/10.1016/j.scriptamat.2010.01.014

212. A. J. Wang, S. L. Shang, Y. Du, Y. Kong, L. J. Zhang, L. Chen, D. D. Zhao, and Z. K. Liu, “Sturctural and elastic properties of cubic and hexagonal TiN and AlN from first-princiles calculations”, Comput. Mater. Sci., Vol. 48, 2010, 705-709, http://dx.doi.org/10.1016/j.commatsci.2010.03.014

211. D. E. Kim, S. L Shang, and Z. K. Liu, “Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations”, Intermetallics, Vol. 18 (2010) 1163-1171 http://dx.doi.org/10.1016/j.intermet.2010.02.024

210. Y. Wang, J. J. Wang, W. Y. Wang, Z. G. Mei, S. L. Shang, L. Q. Chen, and Z. K. Liu, “A Mixed-space Scheme to the Direct Method for Phonons in Polar Materials”, J. Phys. Cond. Mat. (Fast Track Communication) 22 (2010) 202201, http://dx.doi.org/10.1088/0953-8984/22/20/202201

209. A. Saengdeejing, Y. Wang, and Z. K. Liu, “Structural and Thermodynamic Properties of Compounds in the Mg-B-C system from First-principles Calculations”, Intermetallics, Vol. 18 (2010) 803-808. http://dx.doi.org/10.1016/j.intermet.2009.12.015

208. S. L. Shang, Y. Wang, Y. Du, and Z. K. Liu, “Entropy favored ordering: Phase stability of Ni3Pt revisited by first-principles”, Intermetallics, 18 (2010) 961-964. http://dx.doi.org/10.1016/j.intermet.2010.01.011

207. G. Sheng, T. Wang, Q. Du, K. G. Wang, Z. K. Liu, and L. Q. Chen, “Coarsening kinetics of a two phase mixture with highly disparate diffusion mobility”, Commun. Comput. Phys., 8 (2010) 249-264, http://dx.doi.org/10.4208/cicp.160709.041109a

206. S. H. Lee and Z. K. Liu, “First-principles calculations and thermodynamic modeling of Cs-In system”, CALPHAD, 34 (2010) 134-137, http://dx.doi.org/10.1016/j.calphad.2010.01.005

205. H. Zhang, Y. Wang, S. L. Shang, C. Ravi, C. Wolverton, L. Q. Chen, Z. K. Liu, “Solvus boundaries of (meta)stable phases in the Al-Mg-Si system: first-principles phonon calculations and thermodynamic modeling”, CALPHAD, 34 (2010) 20-25, http://dx.doi.org/10.1016/j.calphad.2009.10.009

204. J. E. Saal, S. L. Shang, Y. Wang and Z. K. Liu, “Magnetic phase transformations of FCC and HCP Co at zero Kelvin”, J. Phys. Cond. Mat, 22 (2010) 096006, http://dx.doi.org/10.1088/0953-8984/22/9/096006

203. S. L Shang, Y. Wang, D. E. Kim, and Z. K. Liu, “First-principles thermodynamics from phonon and Debye model: Application to Ni and Ni₃Al”, Comput. Mater. Sci., Vol. 47, 2010, 1040-1048, http://dx.doi.org/10.1016/j.commatsci.2009.12.006.

202. J. Valdes, S. L. Shang, Z. K. Liu, P. King, and X. B. Liu, “Quenching differential thermal analysis and thermodynamic calculation to determine partition coefficients of solute elements in simplified Ni-base superalloys”, Metall. Mater. Trans. A, Vol.41A, 2010, 487-498, http://dx.doi.org/10.1007/s11661-009-0132-7

2009

201. M. Mantina, L. Q. Chen, and Z. K. Liu, “Predicting Diffusion Coefficients from First-principles via Eyring’s Reaction Rate Theory”, Defect and Diffusion Forum, Vol. 294 (2009) pp 1-13, http://dx.doi.org/10.4028/www.scientific.net/DDF.294.1

200. Z. K. Liu, “First-Principles Calculations and CALPHAD modeling of Thermodynamics”, J. Phase Equilib. Diffus., Vol. 30, 2009, 517-534 http://dx.doi.org/10.1007/s11669-009-9570-6

199. M. Mantina, S. L. Shang, Y. Wang, L. Q. Chen, Z. K. Liu, “3d transition metal impurities in aluminum: A first-principles study”, Phys. Rev. B., 80, 184111 (2009), http://dx.doi.org/10.1103/PhysRevB.80.184111

198. A. Wang, L. Zhou, Y. Kong, Y. Du, Z. K. Liu, S. L. Shang, Y. Ouyang, J. Wang, L. Zhang, J. Wang, “First-principles study of binary special quasirandom structures for the Al-Cu, Al-Si, Cu-Si, and Mg-Si systems”, CALPHAD, Vol.33, 2009, 769-772, http://dx.doi.org/10.1016/j.calphad.2009.10.007

197. S. H. Zhou, Y. Wang, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Solution-based Thermodynamic Modeling of the Ni-Ta and Ni-Mo-Ta Systems using First-Principle Calculations”, CALPHAD,Vol.33, 2009, 631-641, http://dx.doi.org/10.1016/j.calphad.2009.06.006

196. D. E. Kim, S. L. Shang, Z. K. Liu, “Effects of alloying elements on elastic properties of Ni by first-principles calculations”, Comput. Mater. Sci., Vol.47, 2009, 254-260, http://dx.doi.org/10.1016/j.commatsci.2009.07.014

195. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “Density-functional study of the thermodynamic properties and the pressure–temperature phase diagram of Ti”, Phys. Rev. B.,http://dx.doi.org/10.1103/PhysRevB.80.104116 Vol. 80, 2009, 104116,

194. Z. K. Liu, “A Materials Research Paradigm Driven by Computation”, JOM, Vol. 61(10), 2009, 18-20, http://dx.doi.org/10.1007/s11837-009-0143-2

193. J. Wang, Y. Du, H. Xu, L. Sun, and Z. K Liu, “Diffusion of hydrogen vacancy in Na3AlH6,” Appl. Phys. Lett., 95, 111910 (2009), http://dx.doi.org/10.1063/1.3225152

192. A. G. Garay, Trápaga, Z. K. Liu, R. Arróyave, “Thermodynamic Modeling of the Si–Sr System”, CALPHAD, Vol. 33, 2009, 550-556, http://dx.doi.org/10.1016/j.calphad.2009.07.001

191. S. L. Shang, G. Sheng, Y. Wang, L. Q. Chen, and Z. K. Liu, “Elastic properties of cubic and rhombohedral BiFeO3 from first-principles calculations”, Phys. Rev. B., Vol. 80, 2009, 052102, http://dx.doi.org/10.1103/PhysRevB.80.052102

190. Y. Wang, L.G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Z. K. Liu, “Thermodynamic Framework for a System with Itinerant-Electron Magnetism”, J. Phys.: Condens. Matter, Vol.21, 2009, 326003, http://dx.doi.org/10.1088/0953-8984/21/32/326003

189. J.F. Ihlefeld, W. Tian, Z. K. Liu, W.A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh, and D.G. Schlom, “Adsorption-Controlled Growth of BiFeO₃ by MBE and Integration with Wide Band Gap Semiconductors,” IEEE Trans. Ultrason. Ferroelectr. Freq. Control,, 56 (8), 1528-1533 (2009), http://dx.doi.org/10.1109/TUFFC.2009.1216

188. M. Mantina, Y. Wang, L. Q. Chen, Z. K. Liu, and C. Wolverton, “First-Principles Impurity Diffusion Coefficients”, Acta Mater., Vol. 57, 2009, 4102-4108, http://dx.doi.org/10.1016/j.actamat.2009.05.006

187. W. Xiong, Y. Kong, Y. Du, Z. K. Liu, M. Selleby and W. H. Sun, “Thermodynamic investigation of the galvanizing systems, I: Refinement of the thermodynamic description for the Fe-Zn system,” CALPHAD, Vol.33, 2009, 433-440, http://dx.doi.org/10.1016/j.calphad.2009.01.002

186. S. Ganeshan, S. L. Shang, Y. Wang and Z. K. Liu “Effect of alloying elements on the elastic properties of Mg from first-principles calculations”, Acta Mater., Vol. 57, 2009, 3876-3884, http://dx.doi.org/10.1016/j.actamat.2009.04.038

185. H. Zhang, S. L. Shang, J. E. Saal, A. Saengdeejing, Y. Wang, L. Q. Chen, Z. K Liu, “Enthalpies of Formation of Magnesium Compounds from First-Principles Calculations”, Intermetallics, Vol. 17, 2009, 878-885, http://dx.doi.org/10.1016/j.intermet.2009.03.017

184. S. Lee, G. A. Rossetti, Z. K. Liu, and C. A. Randall, “Evaluation of Landau coefficients and intrinsic ferroelectric properties in nonstoichiometric perovskite oxide Ba_1−xTi_1−yO_3−x−2y“, J. Appl. Phys., Vol.105, 2009, 093519. http://dx.doi.org/10.1063/1.3109210

183. S. L. Shang, L. G. Hector, Jr., Y. Wang, H. Zhang, and Z. K. Liu, “First-principles study of elastic and phonon properties in the heavy fermion compound CeMg”, J. Phys.: Condens. Matter, Vol. 21, 2009, 246001. http://dx.doi.org/10.1088/0953-8984/21/24/246001

182. J. Preussner, S. Prins, R. Volkl, Z. K. Liu and U. Glatzel, “Determination of phases in the system chromium-platinum (Cr-Pt) and thermodynamic calculations,” Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process., Vol.510-11, 2009, 322-327, http://dx.doi.org/10.1016/j.msea.2008.10.059

181. Z. G. Mei, S. L. Shang, Y. Wang, and Z. K. Liu, “Density-functional study of the pressure-induced phase transitions in Ti at zero Kelvin”, Phys. Rev. B., 79, 134102 (2009), http://dx.doi.org/10.1103/PhysRevB.79.134102

180. H. Z. Fang, X. Hui, G. L. Chen and Z. K. Liu, “Al-centered icosahedral ordering in Cu46Zr46Al8 bulk metallic glass”, Appl. Phys. Lett., 94, 091904 (2009), http://dx.doi.org/10.1063/1.3086885

179. S. Ganeshan, S. L. Shang, H. Zhang, Y. Wang, M. Mantina and Z. K. Liu, “Elastic constants of binary Mg compounds from first-principles calculations”, Intermetallics, 17 (2009) 313–318, http://dx.doi.org/10.1016/j.intermet.2008.11.005

178. W. J. Golumbfskie, S. N. Prins, T. J. Eden and Z. K. Liu, “Predictions of the Al-rich region of the Al-Co-Ni-Y System Based Upon First-Principles and Experimental Data”, CALPHAD, 33 (2009) 124-135, http://dx.doi.org/10.1016/j.calphad.2008.09.001

177. X. Hui, H. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, J. Y. Qin, Z. K. Liu, “Atomic Structure of Zr41Ti14Cu12.5Ni10Be22.5 Bulk Metallic Glass Alloy”, Acta Mater., 57 (2009) 376–391, http://dx.doi.org/10.1016/j.actamat.2008.09.022

176. S. Lee, C. A. Randall and Z. K. Liu, “Factors Limiting Equilibrium in Fabricating a Simple Ferroelectric Oxide: BaTiO3”, J. Am. Ceram. Soc. 92, 222–228 (2009) http://dx.doi.org/10.1111/j.1551-2916.2008.02859.x

175. W.M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du, and L.Q. Chen, “A Fourier Spectral Moving Mesh Method for the Cahn-Hilliard Equation with Elasticity”, Commun. Comput. Phys., Vol. 5, 2009, 582-599, (Online Access)

2008

174. S. L. Shang, S. Ganeshan, H. Zhang, and Z. K. Liu, “The development and application of a thermodynamic database for magnesium alloys”, JOM, Vol. 60, No. 12, 2008, 45-47. http://dx.doi.org/10.1007/s11837-008-0165-1

173. Z. K. Liu, “Thermodynamic calculations and phase diagrams for magnesium and its alloys: Part I,” JOM, Vol.60, 2008, No. 12, 31-31. http://dx.doi.org/10.1007/s11837-008-0162-4

172. G. Sheng, J. X. Zhang, Y. L. Li, S. Choudhury, Q. X. Jia, Z. K. Liu and L. Q. Chen, “Misfit strain–misfit strain diagram of epitaxial BaTiO3 thin films: thermodynamic calculations and phase-field simulations”, Appl. Phys. Lett., 93, 232904 (2008) http://dx.doi.org/10.1063/1.3039410

171. R. Gao, X. Hui, H. Z. Fang, X. J. Liu, G. L. Chen and Z. K. Liu, “Structural characterization of Mg65Cu25Y10 metallic glass from ab initio molecular dynamics”, Comput. Mater. Sci., Vol. 44, 2008, 802–806, http://dx.doi.org/10.1016/j.commatsci.2008.05.031

170. T. Wang, G. Sheng, Z. K. Liu and L. Q. Chen, “Coarsening Kinetics of γ’ Precipitates in Ni-Al-Mo System”, Acta Mater., Vol. 56, 2008, 5544-5551 http://dx.doi.org/10.1016/j.actamat.2008.07.024

169. H. Z. Fang, X. Hui, G. L. Chen, O. Rolf, Y. H. Liu, Z. K. Liu, “Ab initio molecular dynamics simulation for structural transition of Zr during rapid quenching processes”, Comput. Mater. Sci., Vol. 43, 2008, 1123-1129, http://dx.doi.org/10.1016/j.commatsci.2008.03.011.

168. J. E. Saal, D. Shin, A. J. Stevenson, G. L. Messing and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Al₂O₃-Nd₂O₃ system”, J. Am. Ceram. Soc.,http://dx.doi.org/10.1111/j.1551-2916.2008.02618.x Vol. 91,2008, 3355–3361,

167. Y. Wang, L.G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Z. K. Liu, “Thermodynamics of the Ce g-α transition: Density-functional study”, Phys. Rev. B, 78, 2008, 104113, http://dx.doi.org/10.1103/PhysRevB.78.104113

166. D. Shin, J. E. Saal and Z. K. Liu, “Thermodynamic modeling of the Cu-Si system”, CALPHAD, Vol. 32, 2008, 520–526, http://dx.doi.org/10.1016/j.calphad.2008.05.003

165. G. Sheng J. X. Zhang, Y. L. Li, S. Choudhury, Q. X. Jia, Z. K. Liu, and L. Q. Chen, “Domain stability of PbTiO₃ thin films under anisotropic misfit strains: phase-field simulations”, J. Appl. Phys., Vol. 104, 2008, 054105, http://dx.doi.org/10.1063/1.2974093

164. K. E. Chen, Y. Cui, Q. Li, C. G. Zhuang, Z. K. Liu and X. X. Xi, “Study of MgB2/I/Pb tunnel junctions on MgO (211) substrates,” Appl. Phys. Lett., Vol.93, 2008, 012502, http://dx.doi.org/10.1063/1.2956414

163. H.Z. Fang, X. Hui, G.L. Chen, Z.K. Liu, “Structural evolution of Cu during rapid quenching by ab initio molecular dynamics”, Phys. Lett. A, 372 (2008), 5831-5837, http://dx.doi.org/10.1016/j.physleta.2008.07.022

162. M. Nikolussi, S. L. Shang, T. Gressmann, A. Leineweber, E. J. Mittemeijer, Y. Wang, and Z. K. Liu, “Extreme elastic anisotropy of cementite, Fe3C: first-principles calculations and experimental evidence by X-ray diffraction stress measurements”, Scr. Mater., Vol. 59, 2008, 814-817, http://dx.doi.org/10.1016/j.scriptamat.2008.06.015

161. H. Zhang, Y. Wang, S. Shang, L. Q. Chen, Z. K. Liu, “Thermodynamic modeling of Mg-Ca-Ce system by combining First-Principles and CALPHAD method”, J. Alloy. Compd., Vol. 463, 2008, 294-301, http://dx.doi.org/10.1016/j.jallcom.2007.09.020

160. H. Yang, Y. Liu, C. Zhuang, J. Shi, Y. Yao, S. Massidda, M. Monni, Y. Jia, X. X. Xi, Q. Li, Z. K. Liu, Q. Feng, and H. H. Wen, “Fully Band-Resolved Scattering Rate in MgB2 Revealed by the Nonlinear Hall Effect and Magnetoresistance Measurements”, Phys. Rev. Lett., Vol. 101, 2008, 067001, http://dx.doi.org/10.1103/PhysRevLett.101.067001

159. D. Shin, W. J. Golumbfskie, E. R. Ryba, and Z. K. Liu, “First-principles study of Al-Ni-Y ternary compounds for crystal structure validation”, J. Alloy. Compd., Vol. 462/1-2, 2008, 262-266, http://dx.doi.org/10.1016/j.jallcom.2007.08.010

158. L. Ge, X. Hui, G. L. Chen, Z. K. Liu, “Prediction of glass forming ability in Cu-Zr-Ti ternary amorphous alloys”, Rare Metal Mat. Eng.(in Chinese), Vol.37, 2008, 589-593.

157. S. Lee, C. A. Randall and Z. K. Liu, “Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part II Defect Modeling under Low Oxygen Partial Pressure Conditions”, J. Am. Ceram. Soc., Vol. 91, 2008, 1753-1761, http://dx.doi.org/10.1111/j.1551-2916.2008.02372.x

156. S. Lee, C. A. Randall and Z. K. Liu, “Comprehensive Linkage of Defect and Phase Equilibria through Ferroelectric Transition Behavior in BaTiO3-Based Dielectrics: Part I Defect Energies Under Ambient Air Conditions”, J. Am. Ceram. Soc., Vol. 91, 2008, 1748-1752, http://dx.doi.org/10.1111/j.1551-2916.2008.02297.x

155. X. Hui, F. Z. Fang, G. L. Chen, S. L. Shang, Y. Wang, and Z. K. Liu, “Icosahedral ordering in Zr₄₁Ti₁₄Cu_12.5Ni₁₀Be_22.5 bulk metallic glass”, Appl. Phys. Lett., 92, 2008, 201913, http://dx.doi.org/10.1063/1.2931702

154. X. Hui, X. J. Liu, R. Gao, H. Y. Hou, H. Z. Fang, Z. K. Liu and G. L. Chen, “Atomic structures of Zr-based metallic glasses,” Sci. China Ser. G-Phys. Mech. Astron., Vol.51, 2008, 400-413 (in English), http://dx.doi.org/10.1007/s11433-008-0052-3, Vol. 38, 2008, 404-416, (in Chinese). http://phys.scichina.com/qikan/manage/wenzhang/08zg0406.pdf

153. S. Zhang, Z. K. Liu, and Q. Han, “Thermodynamic modeling of the succinonitrile-water system”, J. Phase Equilib. Diffus., Vol. 29, 2008, 247-251 http://dx.doi.org/10.1007/s11669-008-9283-2

152. Y. Du, J. C. Schuster, Z. K. Liu, R. Hu, P. Nash, W. Sun, W. Zhang, J. Wang, L. Zhang, C. Tang, Z. Zhu, S. Liu, Y. Ouyang, W. Zhang, N. Krendelsberger, “A thermodynamic description of the Al-Fe-Si system over the whole composition and temperature ranges via a hybrid approach of CALPHAD and key experiments”, Intermetallics, Vol.16, 2008, 554-570. http://dx.doi.org/10.1016/j.intermet.2008.01.003

151. C. He, Y. Du, H.-L. Chen, S. Liu, H. Xu, Y. Ouyang, Z.K Liu “Thermodynamic modeling of the Cu–Mn system supported by key experiments” J. Alloy. Compd., Vol. 457, 2008, 233-238, http://dx.doi.org/10.1016/j.jallcom.2007.03.041

150. M. Mantina, Y. Wang, R. Arroyave, C. Wolverton, L. Q. Chen, Z. K. Liu, “First-principles calculation of self-diffusion coefficients”, Phys. Rev. Lett., Vol. 100, 2008, 215901, http://dx.doi.org/10.1103/PhysRevLett.100.215901

149. J. F. Ihlefeld, N. J. Podraza, Z. K. Liu, T. Heeg, D. G. Schlom, R. W. Collins, R. C. Rai, X. Xu, J. L. Musfeldt, Y. B. Chen, X. Q. Pan, J. Schubert, and R. Ramesh, “Optical band gap of BiFeO₃ grown by adsorption-controlled molecular-beam epitaxy”, Appl. Phys. Lett., Vol. 92, 2008, 142908, http://dx.doi.org/10.1063/1.2901160

148. X. Hui, , R. Gao, G. L. Chen, S. L. Shang, Y. Wang, and Z. K. Liu, “Short-to-medium-range order in Mg₆₅Cu₂₅Y₁₀ metallic glass”, Phys. Lett. A, Vol. 372, 2008, 3078–3084, http://dx.doi.org/10.1016/j.physleta.2008.01.031

147. K. Teranishi, J. X. Zhang, T. Wang, P. Raghavan, L. Q. Chen, Z. K. Liu, “Readily Regenerable Reduced Microstructure Representations”, Comput. Mater. Sci., Vol. 42, 2008, 368-379, http://dx.doi.org/10.1016/j.commatsci.2007.07.015

146. D. Shin and Z. K. Liu, “Enthalpy of mixing for ternary fcc solid solutions from special quasirandom structures”, CALPHAD, Vol. 32, 2008, 74-81, http://dx.doi.org/10.1016/j.calphad.2007.09.002

145. Z. K. Liu, S. Hansen, J. Murray, P. Spencer and J. Saal, “Summary of the CALPHAD XXXVI 2007 conference”, CALPHAD, Vol. 32, 2008, 9-31, http://dx.doi.org/10.1016/j.calphad.2007.11.002

144. S. L. Shang, A. J. Böttger, Z. K. Liu, “The influence of interstitial distribution on phase stability and properties of hexagonal e-Fe₆C_x, e-Fe₆N_y, and e-Fe₆C_xN_y phases: a first-principles calculation”, Acta Mater., Vol. 56, 2008, 719-725, http://dx.doi.org/10.1016/j.actamat.2007.10.018

143. A. Kozlov, M. Ohno, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, “Phase Equilibria, Thermodynamics and Solidification Microstructures of Mg-Sn-Ca Alloys Part 1. Experimental investigation and thermodynamic modeling of the ternary Mg-Sn-Ca system”, Intermetallics, Vol. 16, 2008, 299-315, http://dx.doi.org/10.1016/j.intermet.2007.10.010

142. L. Ge, X. Hui, E. R. Wang, G. L. Chen, R. Arroyave, Z. K. Liu, “Prediction of the glass forming ability in Cu-Zr binary and Cu-Zr-Ti ternary alloys”, Intermetallics, Vol. 16, 2008, 27-33, http://dx.doi.org/10.1016/j.intermet.2007.07.008

2007

141. H. Yang, Y. Jia, L. Shan, Y. Z. Zhang, H. H. Wen, C. G. Zhuang, Z. K. Liu, Q. Li, Y. Cui and X. X. Xi, “I-V characteristics of the vortex state in MgB2 thin films,” Phys. Rev. B, Vol.76, 2007, 134513. http://dx.doi.org/10.1103/PhysRevB.76.134513

140. S. L. Shang, Y. Wang, Z. K. Liu, C. E. Yang and S. Z. Yin, “Band structure of FeBO₃: Implications for tailoring the band gap of nanoparticles”, Appl. Phys. Lett., Vol. 91, 2007, 253115. http://dx.doi.org/10.1063/1.2824869, Selected for Virtual Journal of Nanoscale Science & Technology — January 7, 2008, Volume 17, Issue 1

139. J. E. Saal, S. L. Shang and Z. K. Liu, “The structural evolution of boron carbide via ab initio calculations”, Appl. Phys. Lett.,Vol. 91, 2007, 231915, http://dx.doi.org/10.1063/1.2818661

138. S. Zhang, Q. Han, Z. K. Liu, “Thermodynamic Investigation of Alkali-Metal-Induced High Temperature Embrittlement in Al-Li Alloys,” Adv. Eng. Mater., Vol. 9, 2007, 981-986, http://dx.doi.org/10.1002/adem.200700183

137. D. Shin, A. van de Walle, Y. Wang, Z. K. Liu, “First-principles study of ternary fcc solution phases from special quasirandom structures”, Phys. Rev. B. Vol. 76, 2007, 144204, http://dx.doi.org/10.1103/PhysRevB.76.144204

136. R. S. Beals, Z. K. Liu, J. W. Jones, P. K. Mallick, D. Emadi, D. Schwam and B. R. Powell, “USAMP magnesium powertrain cast components: Fundamental research summary,” JOM, Vol.59 (8), 2007, 43-48. http://dx.doi.org/10.1007/s11837-007-0103-7

135. J. X. Zhang, Y. L. Li, Y. Wang, Z. K. Liu, L. Q. Chen, Y. H. Chu, F. Zavaliche and R. Ramesh, “Effect of substrate-induced strains on the spontaneous polarization of epitaxial BiFeO3 thin films,” J. Appl. Phys., Vol.101, 2007, 114105. http://dx.doi.org/10.1063/1.2743733

134. Y. Du, J. Wang, J. Zhao, J. C. Schuster, F. Weitzer, R. Schmid-Fetzer, M. Ohno, H. Xua, Z. K. Liu, S. Shang, W. Zhang “Reassessment of the Al-Mn system and a thermodynamic description of the Al-Mg-Mn system”, Int. J. Mater. Res., Vol. 98, 2007, 855-871, http://dx.doi.org/10.3193/146.101547

133. Y. Wang, Z. K. Liu, L. Q. Chen and C. Wolverton, “First-principles calculations of b″-Mg₅Si₆/a-Al interfaces”, Acta Mater., Vol. 55, 2007, 5934-5947, http://dx.doi.org/10.1016/j.actamat.2007.06.045.

132. T. Gressmann, M. Wohlschlögel, S. Shang, U. Welzel, A. Leineweber, E. J. Mittemeijer, and Z. K. Liu, “Elastic anisotropy of g¢-Fe₄N and elastic grain interaction in g¢-Fe₄N_1-yActa Mater., Vol. 55, 2007, 5833-5843, http://dx.doi.org/10.1016/j.actamat.2007.07.001. layers on a-Fe: first-principles calculations and diffraction stress measurements”,

131. S. Lee, C. A. Randall and Z. K. Liu, “Modified phase diagram for the barium oxide-titanium dioxide system for the ferroelectric barium titanate,” J. Am. Ceram. Soc., Vol.90, 2007, 2589-2594. http://dx.doi.org/10.1111/j.1551-2916.2007.01794.x

130. P.E.A. Turchi, L. Kaufman, S. Zhou and Z. K. Liu, “Thermostatics and kinetics of transformations in Pu-based alloys”, J. Alloy. Compd., Vol. 444–445, 2007, 28–35, http://dx.doi.org/10.1016/j.jallcom.2006.10.046

129. S. Prins, R. Arroyave and Z. K. Liu, “Defect structures and ternary lattice site preference of the B2 phase in the Al–Ni–Ru system”, Acta Mater., Vol. 55, 2007, 4781-4787 http://dx.doi.org/10.1016/j.actamat.2007.04.048

128. S. Shang, Y. Wang, H. Zhang, Z. K. Liu, “Lattice dynamics and anomalous bonding in rhombohedral As: First-principles supercell method”, Phys. Rev. B., Vol. 76, 2007, 052301, http://dx.doi.org/10.1103/PhysRevB.76.052301

127. M. Yang, Y. Zhong, Z. K. Liu, Defect Analysis and Thermodynamic Modeling of LaCoO_3-δ, Solid State Ion., Vol. 178, 2007, 1027-1032, http://dx.doi.org/10.1016/j.ssi.2007.04.014.

126. S. Zhou, Y. Wang, F. G. Shi, F. Sommer, L. Q. Chen, Z. K. Liu and R. E. Napolitano, “Modeling of Thermodynamic Properties and Phase Equilibria for the Cu-Mg Binary System”, J. Phase Equilib. Diffus., Vol. 28, 2007, 158–166, http://dx.doi.org/10.1007/s11669-007-9022-0.

125. A. Saengdeejing, J. E. Saal, Y. Wang and Z. K. Liu, “Effects of carbon in MgB₂ thin films: Intrinsic or extrinsic,” Appl. Phys. Lett., Vol.90, 2007, 151920. http://dx.doi.org/10.1063/1.2717569.

124. L. Ge, X. Hui, G. L. Chen and Z. K. Liu, “Prediction of the glass-forming ability of Cu-Zr binary alloys,” Acta Phys.-Chim. Sin., Vol.23, 2007, 895-899, http://www.whxb.pku.edu.cn/qikan/Cpaper/zhaiyao.asp?bsid=8341, Online English edition at http://dx.doi.org/10.1016/S1872-1508(07)60050-3.

123. D. Shin and Z.K. Liu, “Phase stability of hafnium oxide and zirconium oxide on silicon substrate”, Scr. Mater., Vol. 57, 2007, 201-204 http://dx.doi.org/10.1016/j.scriptamat.2007.04.011.

122. X.X. Xi, A.V. Pogrebnyakov, S.Y. Xu, K. Chen, Y. Cui, E.C. Maertz, C.G. Zhuang, Qi Li, D.R. Lamborn, J.M. Redwing, Z.K. Liu, A. Soukiassian, D.G. Schlom, X.J. Weng, E.C. Dickey, Y.B. Chen, W. Tian, X.Q. Pan, S.A. Cybart, and R.C. Dynes, “MgB₂ thin films by hybrid physical–chemical vapor deposition”, Physica C, Vol. 456, 2007, 22-37 http://dx.doi.org/10.1016/j.physc.2007.01.029

121. T. Wang, L.Q. Chen and Z.K. Liu, “Lattice Parameters and Local Lattice Distortions in fcc-Ni Solutions”, Metall. Mater. Trans. A, Vol.38A, 2007, 562-569, http://dx.doi.org/10.1007/s11661-007-9091-z

120. S.Y. Hu, J. Murray, H. Weiland, Z.K. Liu and L.Q. Chen, “Thermodynamic Description and Growth Kinetics of Stoichiometric Precipitates in the Phase-Field Approach,” CALPHAD, Vol. 31, 2007, 303-312, http://dx.doi.org/10.1016/j.calphad.2006.08.005

119. S. Shang, T. Wang, and Z. K. Liu, “Thermodynamic modeling of the B-Ca, B-Sr, and B-Ba systems,” CALPHAD, Vol. 31, 2007, 286-291. http://dx.doi.org/10.1016/j.calphad.2006.11.005.

118. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Ni–Cr–Mo based alloys: Part II — Kinetics,” CALPHAD, Vol. 31, 2007,237-248 http://dx.doi.org/10.1016/j.calphad.2006.12.006

117. S. Lee, Z. K. Liu, M. H. Kim, and C. A. Randall, “Influence of Non-Stoichiometry on Ferroelectric Phase Transition in BaTiO₃“, J. Appl. Phys., Vol. 101, 2007, 054119, http://dx.doi.org/10.1063/1.2710280

116. S. Shang, Y. Wang, R. Arroyave, and Z. K. Liu, “Phase stability in α- and b-rhombohedral boron”, Phys. Rev. B. Vol. 75, 2007, 092101, http://dx.doi.org/10.1103/PhysRevB.75.092101

115. S. Shang, Y. Wang, and Z. K. Liu, “First-principles elastic constants of α- and q-Al₂O₃“, Appl. Phys. Lett., Vol. 90, 2007, 101909, http://dx.doi.org/10.1063/1.2711762

114. S. Shang and Z. K. Liu, “Thermodynamics of the B-Ca, B-Sr, and B-Ba systems: Applications for the fabrications of CaB₆, SrB₆ and BaB₆ thin films”, Appl. Phys. Lett., Vol. 90, 2007, 091914, http://dx.doi.org/10.1063/1.2710081

113. S. Shang, Z. J. Liu, and Z. K. Liu, “Thermodynamic modeling of the Ba-Ni-Ti system”, J. Alloy. Compd., Vol. 430, 2007, 188-193, http://dx.doi.org/10.1016/j.jallcom.2006.03.096

112. C. Silva, J. Ågren, M. T. Clavaguera-Mora, D. Djurovic, T. Gomez-Acebo, B.-J. Lee, and Z. K. Liu, “Applications of Computational Thermodynamics – The Extension from Phase Equilibrium to Phase Transformations and other Properties,” CALPHAD, Vol. 31, 2007, 53-74, http://dx.doi.org/10.1016/j.calphad.2006.02.006

111. S. Shang, Y. Wang, and Z. K. Liu, “First-principles calculations of phonon and thermodynamic properties in the boron-alkaline earth metal binary system: B-Ca, B-Sr, and B-Ba,” Phys. Rev. B, Vol.75, 2007, 024302, http://dx.doi.org/10.1103/PhysRevB.75.024302

110. S. Zhang, Q. Han and Z. K. Liu, “Fundamental understanding of Na-induced high temperature embrittlement in Al-Mg alloys,” Philos. Mag., Vol.87, 2007, 147-157, http://dx.doi.org/10.1080/14786430600941587

2006

109. Z. J. Liu, P. Leicht, Y. X. Liu and Z. K. Liu, “Effect of preheating temperature on the deposition rate of TiCN,” Surf. Coat. Technol., Vol.201, 2006, 2818-2821. http://dx.doi.org/10.1016/j.surfcoat.2006.05.034

108. D. Shin, R. Arroyave and Z. K. Liu, “Thermodynamic modeling of the Hf-Si-O system,” CALPHAD, Vol.30, 2006, 375-386. http://dx.doi.org/10.1016/j.calphad.2006.08.006

107. Y. Yang, S. I. Lee, Z. J. Liu, C. J. Anthony, E. C. Dickey, Z. K. Liu and C. A. Randall, “Effect of local oxygen activity on Ni-BaTiO3 interfacial reactions,” Acta Mater., Vol.54, 2006, 3513-3523 http://dx.doi.org/10.1016/j.actamat.2006.03.025

106. W. M. Feng, P. Yu, S. Y. Hu, Z. K. Liu, Q. Du, and L. Q. Chen, “Spectral Implementation of Adaptive Moving Mesh Method for Phase-Field Equations,” J. Comput. Phys., Vol. 220, 2006, 498-510. http://dx.doi.org/10.1016/j.jcp.2006.07.013.

105. A. Ohno, A. Kozlov, R. Arroyave, Z. K. Liu and R. Schmid-Fetzer, “Thermodynamic modeling of the Ca-Sn system based on finite temperature quantities from first-principles and experiment,” Acta Mater., Vol.54, 2006, 4939-4951. http://dx.doi.org/10.1016/j.actamat.2006.06.017

104. R. Arroyave and Z. K. Liu, “Intermetallics in the Mg-Ca-Sn ternary system: Structural, vibrational, and thermodynamic properties from first principles,” Phys. Rev. B, Vol.74, 2006, 174118. http://dx.doi.org/10.1103/PhysRevB.74.174118

103. M. Zinkevich, S. Geupel, F. Aldinger, A. Durygin, S. K. Saxena, M. Yang and Z. K. Liu, “Phase diagram and thermodynamics of the La2O3-Ga2O3 system revisited,” J. Phys. Chem. Solids, Vol.67, 2006, 1901-1907. http://dx.doi.org/10.1016/j.jpcs.2006.03.012

102. Y. Zhong, J. O. Sofo, A. A. Luo and Z. K. Liu, “Thermodynamics modeling of the Mg-Sr and Ca-Mg-Sr systems,” J. Alloy. Compd., Vol.421, 2006, 172-178. http://dx.doi.org/10.1016/j.jallcom.2005.09.076

101. T. Wang, L. Q. Chen and Z. K. Liu, “First-principles calculations and phenomenological modeling of lattice misfit in Ni-base superalloys,” Mater. Sci. Eng. A, Vol.431, 2006, 196-200. http://dx.doi.org/10.1016/j.msea.2006.05.152

100. Z. K. Liu, L. Q. Chen and K. Rajan, “Linking length scales via materials informatics,” JOM, Vol.58(11), 2006, 42-50. http://dx.doi.org/10.1007/s11837-006-0226-2

99. S. J. Zhang, Q. Y. Han and Z. K. Liu, “Thermodynamic modeling of the Al-Mg-Na system,” J. Alloy. Compd., Vol.419, 2006, 91-97. http://dx.doi.org/10.1016/j.jallcom.2005.10.002

98. Y. Zhong, K. Ozturk, J. O. Sofo and Z. K. Liu, “Contribution of first-principles nergetic to the Ca-Mg thermodynamic modeling,” J. Alloy. Compd., Vol.420, 2006, 98-106. http://dx.doi.org/10.1016/j.jallcom.2005.10.033

97. Y. Zhong, J. Liu, R. A. Witt, Y. H. Sohn and Z. K. Liu, “Al-2(Mg,Ca) phases in Mg-Al-Ca ternary system: First-principles prediction and experimental identification,” Scr. Mater.,.55, 2006, 573-576. http://dx.doi.org/10.1016/j.scriptamat.2006.03.068 Vol

96. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky and R. Ahuja, “First-principles calculations on MgO: Phonon theory versus mean-field potential approach,” J. Appl. Phys.,.100, 2006, 023533. http://dx.doi.org/10.1063/1.2219081 Vol

95. D. Shin, R. Arroyave, Z. K. Liu and A. Van de Walle, “Thermodynamic properties of binary hcp solution phases from special quasirandom structures,” Phys. Rev. B, Vol.74, 2006, 024204. http://dx.doi.org/10.1103/PhysRevB.74.024204

94. C. Jiang, L. Q. Chen and Z. K. Liu, “First-principles study of constitutional and thermal point defects in B2PdIn,” Intermetallics, Vol.14, 2006, 248-254. http://dx.doi.org/10.1016/j.intermet.2005.05.012

93. W. J. Golumbfskie, R. Arroyave, D. Shin and Z. K. Liu, “Finite-temperature thermodynamic and vibrational properties of Al-Ni-Y compounds via first-principles calculations,” Acta Mater., Vol.54, 2006, 2291-2304. http://dx.doi.org/10.1016/j.actamat.2006.01.013

92. S. J. Zhang, C. Brubaker, C. Jiang, M. Yang, Y. Zhong, Q. Y. Han and Z. K. Liu, “A combined first-principles calculation and thermodynamic modeling of the F-K-Na system,” Mater. Sci. Eng. A, Vol.418, 2006, 161-171. http://dx.doi.org/10.1016/j.msea.2005.11.037

91. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Ni-Cr-Mo based alloys: Part I – phase stability,” CALPHAD, Vol.30, 2006, 70-87. http://dx.doi.org/10.1016/j.calphad.2005.10.003

90. R. Arroyave and Z. K. Liu, “Thermodynamic modelling of the Zn-Zr system,” CALPHAD, Vol.30, 2006, 1-13. http://dx.doi.org/10.1016/j.calphad.2005.12.006

89. W. Golumbfskie and Z. K. Liu, “CALPHAD/first-principles re-modeling of the Co-Y binary system,” J. Alloy. Compd., Vol.407, 2006, 193-200. http://dx.doi.org/10.1016/j.jallcom.2005.06.037

88. Z. J. Liu, C. McNerny, P. Mehrotra, Y. X. Liu and Z. K. Liu, “Computational investigations of the bonding layer in CVD-coated WC+Co cutting tools,” J. Phase Equilib. Diffus., Vol.27, 2006, 30-33. http://dx.doi.org/10.1361/105497106X92772 or http://www.ingentaconnect.com/content/asm/jped/2006/00000027/00000001/art00006

87. R. Arroyave, A. van de Walle and Z. K. Liu, “First-principles calculations of the Zn-Zr system,” Acta Mater., Vol.54, 2006, 473-482. http://dx.doi.org/10.1016/j.actamat.2005.09.018

86. M. Emelianenko, Z. K. Liu and Q. Du, “A new algorithm for the automation of phase diagram calculation,” Comput. Mater. Sci., Vol.35, 2006, 61-74. http://dx.doi.org/10.1016/j.commatsci.2005.03.004

2005

85. Y. Zhong, M. Yang and Z. K. Liu, “Contribution of first-principles nergetic to Al-Mg thermodynamic modeling,” CALPHAD, Vol.29, 2005, 303-311. http://dx.doi.org/10.1016/j.calphad.2005.08.004

84. D. J. Seol, S. Y. Hu, Z. K. Liu, L. Q. Chen, S. G. Kim and K. H. Oh, “Phase-field modeling of stress-induced surface instabilities in heteroepitaxial thin films,” J. Appl. Phys., Vol.98, 2005, 044910. http://dx.doi.org/10.1063/1.1996856

83. Venimadhav A., A. Soukiassian, D. A. Tenne, Q. Li, X. X. Xi, D. G. Schlom, R. Arroyave, Z. K. Liu, H. P. Sun, X. Q. Pan, M. Lee and N. P. Ong, “Structural and transport properties of epitaxial NaxCoO2 thin films,” Appl. Phys. Lett., Vol.87, 2005, 172104. http://dx.doi.org/10.1063/1.2117619

82. R. Arroyave, D. Shin and Z. K. Liu, “Modification of the thermodynamic model for the Mg-Zr system,” CALPHAD, Vol.29, 2005, 230-238. http://dx.doi.org/10.1016/j.calphad.2005.07.004

81. Z. J. Liu, Z. K. Liu, C. McNerny, P. Mehrotra and A. Inspektor, “Investigations of the bonding layer in commercial CVD coated cemented carbide inserts,” Surf. Coat. Technol.,.198, 2005, 161-164. http://dx.doi.org/10.1016/j.surfcoat.2004.10.112 Vol

80. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, “First-principles investigation of laves phases in Mg-Al-Ca system,” Mater. Sci. Forum, Vol.488-489, 2005, 169-175. http://dx.doi.org/10.4028/www.scientific.net/MSF.488-489.169

79. S. H. Zhou, R. Arroyave, C. A. Randall and Z. K. Liu, “Thermodynamic modeling of the binary barium-oxygen system,” J. Am. Ceram. Soc., Vol.88, 2005, 1943-1948. http://dx.doi.org/10.1111/j.1551-2916.2005.00368.x

78. J. W. Wang, C. Wolverton, S. Muller, Z. K. Liu and L. Q. Chen, “First-principles growth kinetics and morphological evolution of Cu nanoscale particles in Al,” Acta Mater.,.53, 2005, 2759-2764. http://dx.doi.org/10.1016/j.actamat.2005.02.035

77. C. Jiang, L. Q. Chen and Z. K. Liu, “First-principles study of constitutional point defects in B2NiAl using special quasirandom structures,” Acta Mater., Vol.53, 2005, 2643-2652. http://dx.doi.org/10.1016/j.actamat.2005.02.026

76. S. H. Zhou, Y. Wang, C. Jiang, J. Z. Zhu, L. Q. Chen and Z. K. Liu, “First-principles calculations and thermodynamic modeling of the Ni-Mo system,” Mater. Sci. Eng. A, Vol.397, 2005, 288-296. http://dx.doi.org/10.1016/j.msea.2005.02.037

75. P. E. A. Turchi, V. Drchal, J. Kudrnovsky, C. Colinet, L. Kaufman and Z. K. Liu, “Application of ab initio and CALPHAD thermodynamics to Mo-Ta-W alloys,” Phys. Rev. B,.71, 2005, 094206. http://dx.doi.org/10.1103/PhysRevB.71.094206 Vol

74. Y. Wang, Z. K. Liu, L. Q. Chen, L. Burakovsky, D. L. Preston, W. Luo, B. Johansson and R. Ahuja, “Mean-field potential calculations of shock-compressed porous carbon,” Phys. Rev. B, Vol.71, 2005, 054110. http://dx.doi.org/10.1103/PhysRevB.71.054110

73. R. Arroyave, D. Shin and Z. K. Liu, “Ab initio thermodynamic properties of stoichiometric phases in the Ni-Al system,” Acta Mater., Vol.53, 2005, 1809-1819. http://dx.doi.org/10.1016/j.actamat.2004.12.030

72. Y. Wang, C. Woodward, S. H. Zhou, Z. K. Liu and L. Q. Chen, “Structural stability of Ni-Mo compounds from first-principles calculations,” Scr. Mater., Vol.52, 2005, 17-20. http://dx.doi.org/10.1016/j.scriptamat.2004.09.007

71. K. Ozturk, Y. Zhong, L. Q. Chen, C. Wolverton, J. O. Sofo and Z. K. Liu, “Linking first-principles energetics to CALPHAD: An application to thermodynamic modeling of the Al-Ca binary system,” Metall. Mater. Trans. A, Vol.36A, 2005, 5-13 http://dx.doi.org/10.1007/s11661-005-0133-0

2004

70. Z. K. Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer and C. Wolverton, “An integrated framework for multi-scale materials simulation and design,” J. Comput-Aided Mater. Des., Vol.11, 2004, 183–199. http://dx.doi.org/10.1007/s10820-005-3173-2

69. N. S. Jacobson, Z. K. Liu, L. Kaufman and F. Zhang, “Thermodynamic modeling of the YO1.5-ZrO2 system,” J. Am. Ceram. Soc., Vol.87, 2004, 1559-1566. http://dx.doi.org/10.1111/j.1551-2916.2004.01559.x

68. K. Teranishi, P. Raghavan and Z. K. Liu, “Towards A Grid Enabled System for Multicomponent Materials Design,” 4th IEEE/ACM International Symposium on Cluster Computing and the Grid, (CD-ROM, Refereed with an acceptance rate of 28%), Chicago, Illinois, 2004, http://dx.doi.org/10.1109/CCGrid.2004.1336696

67. T. Wang, J. Z. Zhu, R. A. Mackay, L. Q. Chen and Z. K. Liu, “Modeling of lattice parameter in the Ni-Al system,” Metall. Mater. Trans. A, Vol.35A, 2004, 2313-2321. http://dx.doi.org/10.1007/s11661-006-0211-y

66. C. Jiang, C. Wolverton, J. Sofo, L. Q. Chen and Z. K. Liu, “First-principles study of binary bcc alloys using special quasirandom structures,” Phys. Rev. B, Vol.69, 2004, 214202. http://link.aps.org/abstract/PRB/v69/e214202

65. B. A. Hull, S. E. Mohney and Z. K. Liu, “Thermodynamic modeling of the Ni-Al-Ga-N system,” J. Mater. Res., Vol.19, 2004, 1742-1751. http://www.mrs.org/s_mrs/sec_subscribe.asp?CID=2234&DID=82595&action=detail

64. C. O. Brubaker and Z. K. Liu, “A computational thermodynamic model of the Ca-Mg-Zn system,” J. Alloy. Compd., Vol.370, 2004, 114-122. http://dx.doi.org/10.1016/j.jallcom.2003.08.097

63. J. Z. Zhu, T. Wang, A. J. Ardell, S. H. Zhou, Z. K. Liu and L. Q. Chen, “Three-dimensional phase-field simulations of coarsening kinetics of gamma ‘ particles in binary Ni-Al alloys,” Acta Mater., Vol.52, 2004, 2837-2845. http://dx.doi.org/10.1016/j.actamat.2004.02.032

62. Y. Zhong, C. Wolverton, Y. A. Chang and Z. K. Liu, “A combined CALPHAD/first-principles remodeling of the thermodynamics of Al-Sr: unsuspected ground state energies by “rounding up the (un)usual suspects”,” Acta Mater., Vol.52, 2004, 2739-2754. http://dx.doi.org/10.1016/j.actamat.2004.02.022

61. Y. Wang, Z. K. Liu and L. Q. Chen, “Thermodynamic properties of Al, Ni, NiAl, and Ni3Al from first-principles calculations,” Acta Mater., Vol.52, 2004, 2665-2671. http://dx.doi.org/10.1016/j.actamat.2004.02.014

60. Y. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen and Z. K. Liu, “Ab initio lattice stability in comparison with CALPHAD lattice stability,” CALPHAD,.28, 2004, 79-90. http://dx.doi.org/10.1016/j.calphad.2004.05.002 Vol

59. X. X. Xi, A. V. Pogrebnyakov, X. H. Zeng, J. M. Redwing, S. Y. Xu, Q. Li, Z. K. Liu, J. Lettieri, V. Vaithyanathan, D. G. Schlom, H. M. Christen, H. Y. Zhai and A. Goyal, “Progress in the deposition of MgB2 thin films,” Supercond. Sci. Technol., Vol.17, 2004, S196-S201. http://www.iop.org/EJ/abstract/0953-2048/17/5/021/

58. J. Z. Zhu, T. Wang, S. H. Zhou, Z. K. Liu and L. Q. Chen, “Quantitative interface models for simulating microstructure evolution,” Acta Mater., Vol.52, 2004, 833-840. http://dx.doi.org/10.1016/j.actamat.2003.10.017

57. Z. K. Liu, “Thermodynamic calculations of carbonitrides in microalloyed steels,” Scr. Mater., Vol.50, 2004, 601-606. http://dx.doi.org/10.1016/j.scriptamat.2003.11.032

2003

56. S. J. Zhang, D. W. Shin and Z. K. Liu, “Thermodynamic modeling of the Ca-Li-Na system,” CALPHAD, Vol.27, 2003, 235-241. http://dx.doi.org/10.1016/j.calphad.2003.09.001

55. K. Ozturk, Y. Zhong, A. A. Luo and Z. K. Liu, “Creep resistant Mg-Al-Ca alloys: Computational thermodynamics and experimental investigation,” JOM, Vol.55 (11), 2003, A40-A44. http://dx.doi.org/10.1007/s11837-003-0208-6

54. Z. J. Liu, S. H. Zhou, X. X. Xi and Z. K. Liu, “Thermodynamic reactivity of the magnesium vapor with substrate materials during MgB2 deposition,” Physica C-Superconductivity and Its Applications, Vol.397, 2003, 87-94. http://dx.doi.org/10.1016/j.physc.2003.07.006

53. X. X. Xi, X. H. Zeng, A. V. Pogrebnyakov, A. Soukiassian, S. Y. Xu, Y. F. Hu, E. Wertz, Q. Li, Y. Zhong, C. O. Brubaker, Z. K. Liu, E. M. Lysczek, J. M. Redwing, J. Lettieri, D. G. Schlom, W. Tian, H. P. Sun and X. Q. Pan, “Deposition and properties of superconducting MgB2 thin films,” Journal of Superconductivity, Vol.16, 2003, 801-806. http://dx.doi.org/10.1023/A:1026294632677

52. W. J. Golumbfskie, M. F. Amateau, T. J. Eden, J. G. Wang and Z. K. Liu, “Structure-property relationship of a spray formed Al-Y-Ni-Co alloy,” Acta Mater., Vol.51, 2003, 5199-5209. http://dx.doi.org/10.1016/S1359-6454(03)00383-5

51. C. Jiang and Z. K. Liu, “Computational investigation of constitutional liquation in Al-Cu alloys,” Acta Mater., Vol.51, 2003, 4447-4459. http://dx.doi.org/10.1016/S1359-6454(03)00280-5

50. Y. L. Li, S. Choudhury, Z. K. Liu and L. Q. Chen, “Effect of external mechanical constraints on the phase diagram of epitaxial PbZr1-xTixO3 thin films – thermodynamic calculations and phase-field simulations,” Appl. Phys. Lett., Vol.83, 2003, 1608-1610. http://dx.doi.org/10.1063/1.1600824

49. Y. Zhong, K. Ozturk and Z. K. Liu, “Thermodynamic modeling of the Ca-Sr-Zn ternary system,” J. Phase Equilib., Vol.24, 2003, 340-346. http://dx.doi.org/10.1361/105497103770330325

48. X. X. Xi, X. H. Zeng, A. V. Pogrebnyakov, S. Y. Xu, Q. Li, Y. Zhong, C. O. Brubaker, Z. K. Liu, E. M. Lysczek, J. M. Redwing, J. Lettieri, D. G. Schlom, W. Tian and X. Q. Pan, “In situ growth of MgB2 thin films by hybrid physical-chemical vapor deposition,” IEEE T. Appl. Supercon., Vol.13, 2003, 3233-3237. http://dx.doi.org/10.1109/TASC.2003.812209

47. D. S. Filimonov, Z. K. Liu and C. A. Randall, “Phase relations in the BaO-TiO2-delta system under highly reducing conditions,” Mater. Res. Bull., Vol.38, 2003, 545-553. http://dx.doi.org/10.1016/S0025-5408(03)00033-3

46. X. H. Zeng, A. V. Pogrebnyakov, M. H. Zhu, J. E. Jones, X. X. Xi, S. Y. Xu, E. Wertz, Q. Li, J. M. Redwing, J. Lettieri, V. Vaithyanathan, D. G. Schlom, Z. K. Liu, O. Trithaveesak and J. Schubert, “Superconducting MgB2 thin films on silicon carbide substrates by hybrid physical-chemical vapor deposition,” Appl. Phys. Lett., Vol.82, 2003, 2097-2099. http://dx.doi.org/10.1063/1.1563840

45. Z. K. Liu, “Thermodynamic modeling of organic carbonates for lithium batteries,” J. Electrochem. Soc., Vol.150, 2003, A359-A365. http://dx.doi.org/10.1149/1.1553786

2002

44. X. X. Xi, X. H. Zeng, A. Soukiassian, J. Jones, J. Hotchkiss, Y. Zhong, C. O. Brubaker, Z. K. Liu, J. Lettieri, D. G. Schlom, Y. F. Hu, E. Wertz, Q. Li, W. Tian, H. P. Sun and X. Q. Pan, “Thermodynamics and thin film deposition of MgB2 superconductors,” Supercond. Sci. Technol., Vol.15, 2002, 451-457. http://www.iop.org/EJ/abstract/0953-2048/15/3/333/

43. C. Jiang and Z. K. Liu, “Thermodynamic modeling of the indium-palladium system,” Metall. Mater. Trans. A, Vol.33, 2002, 3597-3603. http://dx.doi.org/10.1007/s11661-002-0235-x

42. D. S. Filimonov, Z. K. Liu and C. A. Randall, “An oxygen nonstoichiometry study of barium polytitanates with hollandite structure,” Mater. Res. Bull., Vol.37, 2002, 2373-2382. http://dx.doi.org/10.1016/S0025-5408(02)00853-X

41. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, “Effect of substrate constraint on the stability and evolution of ferroelectric domain structures in thin films,” Acta Mater., Vol.50, 2002, 395-411. http://dx.doi.org/10.1016/S1359-6454(01)00360-3

40. X. H. Zeng, A. V. Pogrebnyakov, A. Kotcharov, J. E. Jones, X. X. Xi, E. M. Lysczek, J. M. Redwing, S. Y. Xu, J. Lettieri, D. G. Schlom, W. Tian, X. Q. Pan and Z. K. Liu, “In situ epitaxial MgB2 thin films for superconducting electronics,” Nat. Mater., Vol.1, 2002, 35-38. http://dx.doi.org/10.1038/nmat703

39. D. S. Filimonov, Z. K. Liu and C. A. Randall, “Synthesis and thermal stability of a new barium polytitanate compound, Ba1.054Ti0.946O2.946,” Mater. Res. Bull., Vol.37, 2002, 467-473. http://dx.doi.org/10.1016/S0025-5408(01)00815-7

38. J. Z. Zhu, Z. K. Liu, V. Vaithyanathan and L. Q. Chen, “Linking phase-field model to CALPHAD: application to precipitate shape evolution in Ni-base alloys,” Scr. Mater.,.46, 2002, 401-406. http://dx.doi.org/10.1016/S1359-6462(02)00013-1 Vol

37. K. Ozturk, L. Q. Chen and Z. K. Liu, “Thermodynamic assessment of the Al-Ca binary system using random solution and associate models,” J. Alloy. Compd., Vol.340, 2002, 199-206. http://dx.doi.org/10.1016/S0925-8388(01)01713-3

36. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, “Effect of electrical boundary conditions on ferroelectric domain structures in thin films,” Appl. Phys. Lett., Vol.81, 2002, 427-429. http://dx.doi.org/10.1063/1.1492025

35. S. H. Zhou and Z. K. Liu, “Evaluation of the thermodynamic properties and phase equilibria of the Re-Ta-W system,” Metall. Mater. Trans. A, Vol.33, 2002, 2781-2787. http://dx.doi.org/10.1007/s11661-002-0263-6

2001

34. L. Kaufman, P. E. A. Turchi, W. M. Huang and Z. K. Liu, “Thermodynamics of the Cr-Ta-W system by combining the ab initio and CALPHAD methods,” CALPHAD, Vol.25, 2001, 419-433. http://dx.doi.org/10.1016/S0364-5916(01)00061-X

33. C. O. Brubaker and Z. K. Liu, “A computational thermodynamic assessment of the Ca-Zn system,” CALPHAD, Vol.25, 2001, 381-390. http://dx.doi.org/10.1016/S0364-5916(01)00057-8

32. L. Q. Chen, C. Wolverton, V. Vaithyanathan and Z. K. Liu, “Modeling solid-state phase transformations and microstructure evolution,” MRS Bull., Vol.26 (3), 2001, 197-202. (Online Access)

31. Y. L. Li, S. Y. Hu, Z. K. Liu and L. Q. Chen, “Phase-field model of domain structures in ferroelectric thin films,” Appl. Phys. Lett., Vol.78, 2001, 3878-3880. http://dx.doi.org/10.1063/1.1377855

30. Z. K. Liu, D. G. Schlom, Q. Li and X. X. Xi, “Thermodynamics of the Mg-B system: Implications for the deposition of MgB2 thin films,” Appl. Phys. Lett., Vol.78, 2001, 3678-3680. http://dx.doi.org/10.1063/1.1376145

29. X. H. Zeng, A. Sukiasyan, X. X. Xi, Y. F. Hu, E. Wertz, Q. Li, W. Tian, H. P. Sun, X. Q. Pan, J. Lettieri, D. G. Schlom, C. O. Brubaker and Z. K. Liu, “Superconducting properties of nanocrystalline MgB2 thin films made by an in situ annealing process,” Appl. Phys. Lett., Vol.79, 2001, 1840-1842. http://dx.doi.org/10.1063/1.1405431

28. Z. K. Liu, Y. Zhong, D. G. Schlom, X. X. Xi and Q. Li, “Computational thermodynamic modeling of the Mg-B system,” CALPHAD, Vol.25, 2001, 299-303. http://dx.doi.org/10.1016/S0364-5916(01)00050-5

2000 and Before

27. Z. K. Liu and Y. A. Chang, “Evaluation of the thermodynamic properties of the Re-Ta and Re- W systems,” J. Alloy. Compd., Vol.299, 2000, 153-162. http://dx.doi.org/10.1016/S0925-8388(99)00597-6

26. Z. K. Liu and Y. A. Chang, “Thermodynamic assessment of the Co-Ta system,” CALPHAD, Vol.23, 1999, 339-356. http://dx.doi.org/10.1016/S0364-5916(00)00005-5

25. Z. K. Liu and Y. A. Chang, “Thermodynamic assessment of the Al-Fe-Si system,” Metall. Mater. Trans. A, Vol.30, 1999, 1081-1095. http://dx.doi.org/10.1007/s11661-999-0160-3

24. M. Suehiro, Z. K. Liu and J. Agren, “A mathematical model for the solute drag effect on recrystallization,” Metall. Mater. Trans. A, Vol.29, 1998, 1029-1034. http://dx.doi.org/10.1007/s11661-998-0295-7

23. Z. K. Liu, J. Agren and M. Suehiro, “Thermodynamics of interfacial segregation in solute drag,” Mater. Sci. Eng. A, Vol.247, 1998, 222-228. http://dx.doi.org/10.1016/S0921-5093(97)00767-3

22. Ghosh and Z. K. Liu, “Modeling the atomic transport kinetics in high-lead solders,” J. Electron. Mater., Vol.27, 1998, 1362-1366. http://dx.doi.org/10.1007/s11664-998-0098-z

21. Z. K. Liu, “The transformation phenomenon in Fe-Mo-C alloys: A solute drag approach,” Metall. Mater. Trans. A, Vol.28, 1997, 1625-1631. http://dx.doi.org/10.1007/s11661-997-0254-8

20. Z. K. Liu and M. Schalin, “Towards virtual heat treatment of alloys,” Materials Science and Technology, Vol.13, 1997, 740-748.

19. Z. K. Liu and Y. A. Chang, “On the applicability of the Ivantsov growth equation,” J. Appl. Phys., Vol.82, 1997, 4838-4841. http://dx.doi.org/10.1063/1.366344

18. Z. K. Liu, D. Pile, J. O. Anderson and A. Brorson, “Solidification and microstructure of a high chromium nickel stainless-steel,” Lamiera (Italy), Vol.33, 1996, 220-223.

17. M. Suehiro, Z. K. Liu and J. Agren, “A mathematical model for the solute drag effect on recrystallization,” Mater. Sci. Forum, Vol.204, 1996, 337-342. http://dx.doi.org/10.4028/www.scientific.net/MSF.204-206.337

16. Z. K. Liu, “Theoretic calculation of ferrite growth in supersaturated austenite in Fe-C alloy,” Acta Mater., Vol.44, 1996, 3855-3867. http://dx.doi.org/10.1016/1359-6454(96)00031-6

15. Z. K. Liu, J. Agren and M. Hillert, “Application of the Le Chatelier principle on gas reactions,” Fluid Phase Equilib., Vol.121, 1996, 167-177. http://dx.doi.org/10.1016/0378-3812(96)02994-9

14. M. Suehiro, Z. K. Liu and J. Agren, “Effect of niobium on massive transformation in ultra low carbon steels: A solute drag treatment,” Acta Mater., Vol.44, 1996, 4241-4251. http://dx.doi.org/10.1016/S1359-6454(96)00036-5

13. Z. K. Liu, W. J. Zhang and B. Sundman, “Thermodynamic Assessment of the Co-Fe-Gd Systems,” J. Alloy. Compd., Vol.226, 1995, 33-45. http://dx.doi.org/10.1016/0925-8388(95)01578-7

12. Z. K. Liu and J. Agren, “Thermodynamics of constrained and unconstrained equilibrium systems and their phase rules,” J. Phase Equilib., Vol.16, 1995, 30-35. http://dx.doi.org/10.1007/BF02646246

11. Z. K. Liu, J. O. Andersson and A. Brorson, “Solidification and Microstructure of a High-Alloy Stainless- Steel,” Metall. Mater. Trans. A, Vol.25, 1994, 1550-1553. http://dx.doi.org/10.1007/BF02665488

10. B. Hallstedt, Z. K. Liu and J. Agren, “Reactions in Al2o3-Mg Metal-Matrix Composites During Prolonged Heat-Treatment At 400-Degrees-C, 550-Degrees-C and 600-Degrees- C,” Mater. Sci. Eng. A, Vol.169, 1993, 149-157. http://dx.doi.org/10.1016/0921-5093(93)90609-I

9. Z. K. Liu, “Morphological Stability of Growing Particles and Maximum Growth-Rate Principle,” J. Appl. Phys., Vol.71, 1992, 4809-4813. http://dx.doi.org/10.1063/1.350622

8. Z. K. Liu and J. Agren, “Two-Phase Coherent Equilibrium in Multicomponent Alloys,” J. Phase Equilib., Vol.12, 1991, 266-274. http://dx.doi.org/10.1007/BF02649915, Erratum Vol. 13, 1992, 4, http://dx.doi.org/10.1007/BF02645367

7. Z. K. Liu, J. Agren and A. Melander, “Uniaxial Tension and Microstructure of a Short Alumina Fiber- Reinforced Al-2mg Alloy,” Mater. Sci. Eng. A, Vol.135, 1991, 125-127. http://dx.doi.org/10.1016/0921-5093(91)90548-2

6. Z. K. Liu and J. Agren, “Morphology of Cementite Decomposition in an Fe-Cr-C Alloy,” Metall. Trans. A, Vol.22, 1991, 1753-1759. http://dx.doi.org/10.1007/BF02646499

5. Z. K. Liu, L. Hoglund, B. Jonsson and J. Agren, “An Experimental and Theoretical-Study of Cementite Dissolution in an Fe-Cr-C Alloy,” Metall. Trans. A, Vol.22, 1991, 1745-1752. http://dx.doi.org/10.1007/BF02646498

4. Z. K. Liu and J. Agren, “On Two-Phase Coherent Equilibrium in Binary-Alloys,” Acta Metall. Mater., Vol.38, 1990, 561-572. http://dx.doi.org/10.1016/0956-7151(90)90210-8

3. B. Hallstedt, Z. K. Liu and J. Agren, “Fiber-Matrix Interactions During Fabrication of Al2o3-Mg Metal Matrix Composites,” Mater. Sci. Eng. A, Vol.129, 1990, 135-145. http://dx.doi.org/10.1016/0921-5093(90)90352-4

2. Z. K. Liu and J. Agren, “On the Transition From Local Equilibrium to Paraequilibrium During the Growth of Ferrite in Fe-Mn-C Austenite,” Acta Metall., Vol.37, 1989, 3157-3163. http://dx.doi.org/10.1016/0001-6160(89)90187-9

1. W. Cui and Z. K. Liu, “Bainite Transformation from Hot Deformed Austenite in HSLA Steels,” Materials Science Progress (Chinese), Vol.2 (3), 1988, 70-74. http://www.cjmr.org/CN/article/downloadArticleFile.do?attachType=PDF&id=16882

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Conference Proceedings and Reports

59. Bi-Cheng Zhou, Shun-Li Shang, Yi Wang, and Zi-Kui Liu, “First-principles Study of Diffusion Coefficients of Alloy Elements in Dilute Mg Alloys”, Alok Singh, Kiran Solanki, Michele V. Manuel, and Neale R. Neelameggham, Eds., Magnesium Technology 2016, Nashville, Tennessee, TMS (The Minerals, Metals & Materials Society), 184 Thorn Hill Road, Warrendale, PA, 2016, pp. 97-101

58. Mark A. Tschopp, Kristopher A. Darling, Brian K. VanLeeuwen, Mark A. Atwater, and Zi-Kui Liu, “Enhancing the High Temperature Capability of Nanocrystalline Alloys: Utilizing Thermodynamic Stability Maps to Mitigate Grain Growth Through Solute Selection”, Army Research Lab Report ARL-TR-6743 (2013)

57. Zi-Kui Liu, Advancing the Materials Genome, Proceedings Book of The 3rd International Symposium on Steel Science (ISSS-2012) “Nanoscale inhomogeneity in steels – Fundamentals and effects on microstructures and properties -“, page 1-10, Edited by T. Furuhara, H. Numakura and K. Ushioda, 2012, The Iron and Steel Institute of Japan, Tokyo, Japan2012-Liu-ZK-MGI-Japan

56. L.G. Hector, Jr., Y. Qi, S. Shi, S. Shang, Y. Wang, and Z. K. Liu, “Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory”, General Motors Corporation Research and Development Report, R & D – 13,402, Published May 30, 2012.

55. C. L. Zacherl, S. L. Shang, D. E. Kim, Y. Wang, and Z. K. Liu, “Effects of alloying elements on elastic, stacking fault, and diffusion properties of fcc Ni from first-principles: Implications for tailoring the creep rate of Ni-base superalloys, R. C. Reed, et al., Eds., pp. 455-461, Superalloys 2012, TMS, 2012. 2012-chelsey-superalloy2012

54. C. L. Zacherl and Z. K. Liu, First-Principles Calculations and Thermodynamic Modeling of the Re-Ti System with Extension to the Ni-Re-Ti System, Penn State College of Engineering Research Symposium, April, 2011, http://cers.engr.psu.edu/files_public/winning%20papers/2011/FirstGrad_Zacherl.pdf

53. L. G. Hector, Jr., S. Ganeshan, and Zi-Kui Liu, Impurity Diffusion in Dilute Magnesium-X (X=Al,Zn,Sn,Ca) Alloys from First Principles Density Functional Theory, General Motors Corporation Research and Development Report, R & D – 12,507, published October 25, 2010.

52. L. G. Hector, Jr., S. Ganeshan, and Zi-Kui Liu, “First-principles study of self-diffusion in hcp magnesium and zinc.”, General Motors Corporation Research and Development Report, R & D – 12,255, published May 20, 2010.

51. S. Shang, Y. Wang and Z. K. Liu, “ESPEI: Extensible, Self-optimizing Phase Equilibrium Infrastructure for Magnesium Alloys,” S. R. Agnew, N. R. Neelameggham, E. A. Nyberg, W. H. Sillekens, Eds., Magnesium Technology 2010, Seattle, WA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2010, pp. 617-622. http://www.phases.psu.edu/wp-content/uploads/2010-Shang-Shunli-MagTech-ESPEI-0617-1.pdf

50. B. Hallstedt and Z. K. Liu, “Software for thermodynamic and kinetic calculation and modelling Foreword,” CALPHAD, Vol.33, 2009, 265-265. http://dx.doi.org/10.1016/j.calphad.2009.04.002

49. Z. K. Liu, “The EMPMD: A Positive Force in TMS Programming”, JOM, Vol. 61, 2009, No. 6, 10, http://dx.doi.org/10.1007/s11837-009-0080-0

48. Z. K. Liu, “Thermodynamic calculations and phase diagrams for magnesium and its alloys: Part II”, JOM, Vol. 61, 2009, No. 5, 67, http://dx.doi.org/10.1007/s11837-009-0074-y

47. L.G. Hector, Jr., S.-L Shang, Y. Wang, H. Zhang. Z.-K. Liu, “First Principles Study of Elastic and Phonon Anomalies in the Heavy Fermion Compound Cerium-Magnesium”, General Motors Corp., R&D – 11,591, January 26, 2009

46. J.F. Ihlefeld,W. Tian, Z.K. Liu, W.A. Doolittle, M. Bernhagen, P. Reiche, R. Uecker, R. Ramesh, and D.G. Schlom, “Adsorption-Controlled Growth of BiFeO₃ by MBE and Integration with Wide Band Gap Semiconductors”, 17^th IEEE International Symposium on the Applications of Ferroelectrics, Santa Fe, New Mexico, Volume 2, 23-28 Feb. 2008 Page(s):1 – 2, http://dx.doi.org/10.1109/ISAF.2008.4693774

45. S. Lee, G. A. Rossetti, Z. K. Liu and C. A. Randall, “Phenomenological Analysis for Intrinsic Properties of Nonstoichiometric BaTiO3,” 17^th IEEE International Symposium on the Applications of Ferroelectrics, Santa Fe, New Mexico, Volume 2, 2008, 275-277. http://dx.doi.org/10.1109/ISAF.2008.4693763

44. J. Valdes, D. Kim, S. L. Shang, X. Liu, P. King and Z.-K. Liu, “Investigation of The Partition Coefficients in The Ni-Fe-Nb Alloys: A Thermodynamic and Experimental Approach,” R. C. Reed, et al., Eds., Superalloy 2008, TMS, 2008, pp. 333-337.

43. S. Ganeshan, H. Zhang, S. Shang, Y. Wang, Z. K. Liu, “Elastic Constants of Magnesium Compounds from First-Principles Calculations,” Magnesium Technology 2008, New Orleans, LA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2008, pp. 91-93

42. L.G. Hector, Jr., Y. Wang, H. Zhang. S.-L Shang, Z.-K. Liu, “MgCe Energetics and Magnetism with Strong Correlation: A Density Functional Study”, General Motors Corp., R&D – 11,102, January 22, 2008

41. L.G. Hector, Jr., Y. Wang, H. Zhang. S.-L Shang, L.-Q. Chen, Z.-K. Liu, “The Enigmatic Phase Transition in Cerium Revealed with First Principles”, General Motors Corp., R&D – 10,903, August 9, 2007

40. Z. K. Liu, “Thermodynamics and its Applications through First-principles Calculations and CALPHAD Modeling,” SAE Congress 2007, Detroit, MI, SAE, 2007, pp. 2007-01-1024.

39. H. Zhang, J. Saal, A. Saengdeejing, Y. Wang, L.-Q. Chen and Z. K. Liu, “Enthalpies of Formation of Magnesium Compounds from First-Principles Calculations,” Magnesium Technology 2007, Orlando, FL, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2007, pp. 345-350

38. Z. K. Liu and D. L. McDowell, “Center for Computational Materials Design (CCMD) and Its Education Vision,” Proceedings Education and Professional Development, Materials Science & Technology 2006,, Cincinnati, Ohio, 2006, pp. 111-118. http://www.phases.psu.edu/wp-content/uploads/2006-MST_CCMD-v5_111-1.pdf

37. R. Arroyave, M. Ohno, R. Schmid-Fetzer and Z. K. Liu, “Finite-Temperature Thermodynamic Properties of Intermetallics in the Mg-Ca-Sn System via First-Principles Methods,” A. Luo, Ed., Magnesium Technology 2006, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2006, pp. 175-180.

36. Y. Zhong, A. Luo, J. F. Nie, J. O. Sofo and Z. K. Liu, “New Phases in Mg-Al-Ca System,” N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 185-190.

35. S. M. Koss, Z. K. Liu, P. Oppenheimer and D. A. Koss, “On the Degradation of Hydrothermally Sealed Anodic Coatings on Aluminum Alloys for Space Applications,” NASA Contamination and Coatings Workshop, Applied Physics Laboratory, Johns Hopkins University, on CD, 2005

34. R. Arroyave and Z. K. Liu, “Thermodynamics of Mg-Zn-Zr: Implication on The Effect of Zr on Grain Refining of Mg-Zn Alloys,” N. R. Neelameggham, H. I. Kaplan, B. R. Powell, Eds., Magnesium Technology 2005, San Francisco, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2005, pp. 203-208.

33. S. Prins, R. Arroyave, C. Jiang and Z. K. Liu, “B2 phases and their defect structures: Part I. Ab initio enthalpy of formation and enthalpy of mixing in the Al-Ni-Pt-Ru system,” Integrative and Interdisciplinary Aspects of Intermetallics, MRS Proceedings, Vol.842, 2005, 523-528.

32. R. Arroyave, S. Prins and Z. K. Liu, “B2 phases and their defect structures: Part II. Ab initio vibrational and electronic free energy in the Al-Ni-Pt-Ru system,” Integrative and Interdisciplinary Aspects of Intermetallics, MRS Proceedings, Vol.842, 2005, 529-534.

31. J. M. Redwing, A. Pogrebnyakov, S. Raghavan, J. E. Jones, X. X. Xi, S. Y. Xu, Q. Li, Z. K. Liu, V. Vaithyanathan and D. G. Schlom, “Epitaxial growth of magnesium diboride thin films by hybrid physical-chemical vapor deposition,” Frontiers in Superconducting Materials-New Materials and Applications, Vol.3, 2004, 153-155.

30. S. H. Zhou, Y. Wang, J. Z. Zhu, T. Wang, L. Q. Chen, R. A. MacKay and Z. K. Liu, “Computational Tools for Designing Ni-Base Superalloys,” K. A. Green, et al., Eds., Superalloy 2004, TMS, 2004, pp. 969-975.

29. Y. Zhong, A. A. Luo, J. O. Sofo and Z. K. Liu, “Laves Phases in Mg-Al-Ca Alloys,” A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 317-323.

28. P. E. A. Turchi, L. Kaufman, Z. K. Liu and S. Zhou, “Thermodynamics and Kinectics of Phase Transforamtions in Plutonium Alloys – Part I,” LLNL Technical Report UCRL-TR-206658, September, 2004.

27. D. J. Seol, S. Y. Hu, Z. K. Liu, S. G. Kim, W. T. Kim, K. H. Oh and L. Q. Chen, “Phase Field Modeling of Surface Instabilities Induced by Stresses,” MRS Fall Meeting Symposium, Thin Films-Stresses and Mechanical Properties X, Vol.795, 2004, 35-40.

26. C. Brubaker and Z. K. Liu, “Diffusion Couple Study of the Mg-Al System,” A. A. Luo, Ed., Magnesium Technology 2004, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA, 2004, pp. 229-234.

25. P. E. A. Turchi, P. G. Allen, L. Kaufman, S. Zhou and Z. K. Liu, “Thermodynamics of Pu-Based Alloys,” Conference on Plutonium and Actinides, Albuquerque, New Mexico (USA), AIP Conf. Proc, 2003, pp. 212.

24. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Modeling of Stability and Aging of Candidate Ni-Cr-Mo Based Alloys for the Yucca Mountain Project,” LLNL Technical Report UCRL-MI-153055, May, 2003.

23. H.-N. Su, P. Nash and Z. K. Liu, “Enthalpies of Formation in the Al-Ni-Fe System by Direct Reaction Synthesis Calorimetry,” 203rd Meeting of the Electrochemical Society, Paris, France, 2003

22. Z. K. Liu, L. Q. Chen and M. Asta, “JOM-e: The symposium on computational methods in materials education,” Jom-Journal of the Minerals Metals & Materials Society, Vol.55 (12), 2003, 13-13. http://www.tms.org/pubs/journals/JOM/0312/LiuI/LiuI-0312.html

21. K. Ozturk, Z. K. Liu and A. A. Luo, “Phase identification and microanalysis in the Mg-Al-Ca alloy system,” Magnesium Technology 2003, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2003, pp. 195-200.

20. Z. K. Liu, L.-Q. Chen, K. E. Spear and C. Pollard, An Integrated Education Program on Computational Thermodynamics, Kinetics, and Materials Design, http://www.tms.org/pubs/journals/JOM/0312/LiuII/LiuII-0312.html, 2003.

19. L. Q. Chen, S. Y. Hu, V. Vaithyanathan, C. Jiang, J. W. Wang, Z. K. Liu, C. Wolverton, J. L. Murray, H. Weiland and S. Muller, “Computer modeling of phase transformations in Al-alloys,” Materials Solutions Conference 2003, Pittsburgh, PA, USA, 13-15 Oct. 2003, ASM International, Member/Customer Service Center, Materials Park, OH 44073-0002, USA, 2003, pp. 133-136.

18. S. H. Zhou, L. Q. Chen, R. A. MacKay and Z. K. Liu, “Evaluation of the Thermodynamic Properties and Phase Equilibria of the Ordered gamma prime and Disordered gamma Phases in the Ni-Al-Ta System,” MRS2002:Symposium: Solid-State Chemistry of Inorganic Materials IV, Boston, MA, 2002, pp. DD11.25.1-8.

17. Y. Zhong, K. Ozturk, Z. K. Liu and A. A. Luo, “Computational thermodynamics and experimental investigation of the Mg-Al-Ca-Sr alloys,” H. I. Kaplan, Ed., Magnesium Technology 2002, Seattle, WA, USA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2002, pp. 69-73.

16. J.-T. Wang, D. W. Zhang and Z. K. Liu, “Nonequilibrium Nondissipative Thermodynamics and its Application to Modern Inorganic Synthesis,” S. H. Feng, J. S. Chen, Eds., Frontiers of Solid State Chemistry, Proceedings of the International Symposium on Solid State Chemistry in China, China, 2002, pp. 541-548.

15. P. E. A. Turchi, L. Kaufman and Z. K. Liu, “Stability and aging of candidate alloys for the Yucca Mountain Project: CALPHAD results,” Scientific Basis for Nuclear Waste Management XXVI (USA), Materials Research Society, 506 Keystone Drive, Warrendale, PA 15086, USA, 2002, pp. 729-734.

14. Z. K. Liu, “Understanding magnesium alloys through computational thermodynamics,” P. E. A. Turchi, A. Gonis, R. D. Shull, Eds., Hume-Rothery Award Symposium: CALPHAD and Alloy Thermodynamics, Seattle, WA, USA, Minerals, Metals and Materials Society/AIME, 420 Commonwealth Dr., P.O. Box 430, Warrendale, PA 15086, USA, 2002, pp. 205-214.

13. N. S. Jacobson, Z. K. Liu, L. Kaufman and F. Zhang, “Calculation of Phase Equilibria in the Y2O3-Yb2O3-ZrO2 System,” S. C. Singhal, Ed., High Temperature Materials, Proceedings for the Symposium in Honor of the 65th Birthday of Wayne Worrell, Electrochemical Society Proceeding, 2002, pp. 1-8.

12. K. Ozturk, Y. Zhong, Z. K. Liu and A. A. Luo, “Computational thermodynamics and experimental investigation of Mg-Al-Ca alloys,” J. N. Hryn, Ed., Magnesium Technology 2001, New Orleans, LA, USA, Minerals, Metals and Materials Society/AIME, 184 Thorn Hill Road, Warrendale, PA 15086-7528, USA, 2001, pp. 113-117.

11. M. Marshall, Z. K. Liu and R. Christini, “A computational thermodynamic analysis of atmospheric magnesium production,” J. N. Hryn, Ed., Magnesium Technology 2001, New Orleans, LA, USA, TMS, Warrendale, PA 15086-7528, USA, 2001, pp. 17-20.

10. Y. L. Li, S. Y. Hu, Z. K. Liu and L.-Q. Chen, “Phase-field simulation of domain structure evolution in ferroelectric thin films,” Proceeding of MRS, 2001, pp. Y4.2.1-Y4.2.10.

9. Z. K. Liu, “Design magnesium alloys: how computational thermodynamics can help,” H. I. Kaplan, J. N. Hryn, B. B. Clow, Eds., Magnesium Technology 2000, Nashville, TN, USA, TMS, PA, USA, 2000, pp. 191-198.

8. R.-M. Yttergren, Z. K. Liu and D. Rowcliffe, “Microstructure and Interface Characteristics of Alumina-Zirconia Composites,” 20th Annual Conference on Composites, Advanced Ceramics, Materials, and Structures-B, pp. 125-130., Ceramic Engineering and Science Proceedings, Issue 4, 1996, pp. 125-130.

7. Y. A. Chang, S. L. Chen, Y. Zuo, F. Zhang, S. L. Daniel, C. H. Moon, H. Liang, F. Y. Xie, W. Huang and Z. K. Liu, “Phase diagram calculation: a critical tool for alloy and processing design,” The International Conference on Modelling and Simulation in Metallurgical Engineering and Materials Science, Beijing, 1996, pp. 185-190.

6. Z. K. Liu, “On solute drag models,” W. C. Johnson, J. M. Howe, D. E. Laughlin, W. A. Soffa, Eds., PTM ’94, Solid-to-Solid Phase Transformations, Farmington, PA, USA, Minerals, Metals and Materials Society/AIME, 1994, pp. 219-224.

5. Z. K. Liu, “Some aspects on theoretical calculation of TTT diagram,” W. C. Johnson, J. M. Howe, D. E. Laughlin, W. A. Soffa, Eds., PTM ’94, Solid-to-Solid Phase Transformations, Farmington, PA, USA, Minerals, Metals and Materials Society/AIME, 1994, pp. 39-44.

4. Z. K. Liu, “Preliminary Version of a Computer Program Package for General Users of the Transmission Electron Microscopy,” G. Karlsson, Ed., 45th annual meeting of the Scandinavian Society for Electron Microscopy, Lund, Sweden, BTJ-tryck AB, Lund, Sweden, 1993, pp. 45.

3. Z. K. Liu and J. Agren, “Theoretical Calculations of the Transformation of Austenite into Ferrite,” ICOMAT-92, Monterey, CA, USA, Monterey Institute for Advanced Studies, 1992, pp. 317-322.

2. Z. K. Liu, “Ferrite Growth in Supersaturated Austenite, Part II: Application to the Fe-C System,” Trita-Mac 486, Royal Institute of Technology, Stockholm, Sweden, 1992.

1. Z. K. Liu, “Ferrite Growth in Supersaturated Austenite, Part I: The Model,” Trita-Mac 485, Royal Institute of Technology, Stockholm, Sweden, 1992.

Patents

U.S. Patent 6,797,341: Method for Producing Boride Thin Films, Xianghui Zeng, Alexej Pogrebnyakov, Xiaoxing Xi, Joan Redwing, Zi-Kui Liu, Darrell Schlom.

U.S. Patent 7,090,889: Boride Thin Films on Silicon, Zi-Kui Liu, Zhi-Jie Liu and Xiaoxing Xi.

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Book Chapters

7. B.C. Zhou, W.Y. Wang, Z.K. Liu, and R. Arroyave, in Integr. Comput. Mater. Eng. Met. Concepts Case Stud., edited by M.F. Horstemeyer (John Wiley & Sons, 2018), p. 237. Google Book

6. C.Z. Hargather, S.L. Shang, and Z.K. Liu, in Integr. Comput. Mater. Eng. Met. Concepts Case Stud., edited by M.F. Horstemeyer (John Wiley & Sons, 2018), p. 413. Google Book

5. C. Marker, A. Ross, and Z.-K. Liu, in Comput. Mater. Syst. Des., edited by D.W. Shin and J.E. Saal (Springer International Publishing, Cham, 2018), pp. 27–45.
http://link.springer.com/10.1007/978-3-319-68280-8_2

4. Bi-Cheng Zhou and Zi-Kui Liu: “Modeling of Thermodynamic and Diffusion Properties in Ionic Materials”, Diffusion Foundations Vol. 8 (2016), pp 1-30, http://dx.doi.org/10.4028/www.scientific.net/DF.8.1

3. Alexander V. Evteev, Elena V. Levchenko, Irina V. Belova, Rafal Kozubski, Zi-Kui Liu, Graeme E. Murch: “Theoretical Study of the Heat of Transport in a Liquid Ni50Al50 Alloy: Green-Kubo Approach”, Diffusion Foundations Vol. 2 (2014), pp 159-189, http://dx.doi.org/10.4028/www.scientific.net/DF.2.159

2. S. L. Shang and Z. K. Liu, Thermodynamic properties of magnesium alloys, In: Fundamentals of magnesium alloy metallurgy, edited by M. O. Pekguleryuz, K. Kainer, and A. Kaya, Cambridge: Woodhead Publishing, 2013, Chapter 3, pages 85-124. ISBN 978-0-85709-088-1 (Print) 978-0-85709-729-3 (Online) http://dx.doi.org/10.1533/9780857097293.85

1. Z. K. Liu and L. Q. Chen, Integration of First-Principles Calculations, Calphad Modeling, and Phase-Field Simulations, in Applied Computational Materials Modeling: Theory, Simulation and Experiment, G. Bozzolo, R.D. Noebe, P.B Abel (Eds.). Springer, 2007. (Online Access)

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Webcasts

Z. K. Liu, Integrating Forward Simulation and Inverse Design of Materials, Materials Technology @ TMS, Webcast, 2007 (Online Access at tms.org web site)

Z. K. Liu, An integrated framework for multi-scale materials simulation and design / Interactive Thermodynamic Module, Materials Technology @ TMS, 2007, (Online Access at tms.org web site)

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PhD Theses

31. Jorge F. Paz Soldan Palma, Thermodynamic modeling of alkaline and rare earth metal antimonides for applications in power generation, December 2021.

30. Brandon Bocklund : Computational design of additively manufactured functionally graded materials by thermodynamic modeling with uncertainty quantification. September 2021.

29. Hongyeun Kim : Thermodynamic modeling and mechanical properties modeling of Long Periodic Stacking Ordered (LPSO) phases. August 2019.

28. Austin Ross: A Thermodynamics Based Guide to Adding Hf to A Ni-Superalloy to Improve Oxidation Resistance. July 2017.

27. Pinwen Guan: Study of phase equilibria and defect chemistry of the Cu-Zn-Sn-S system from first-principles and computational thermodynamics towards photovoltaic applications, December 2017

26. Cassie Marker, Development of a knowledge base of Ti-alloys from first-principles and thermodynamic modeling

25. Yongjie Hu: Design of advanced W-based and Fe-based alloys via computational study of crystalline defects. June 2016.

24. Richard Otis: Software architecture for CALPHAD modeling of phase stability and transformations in alloy additive manufacturing processes. June 2016.

23. Bi-Cheng Zhou: A computational study of the effects of alloying elements on the thermodynamic and diffusion properties of Mg alloys. December 2015.

22. Liu, Xuan: Design of Ni-base superalloys and MCrAlY coatings from first-principles and computational thermodynamics. March 2015.

21. Wang, Yi: A first-principles study of stacking faults and long periodic stacking order structures in mg and mg alloys. October 2013.

20. Chelsey Zacherl: A computational investigation of the effect of alloying elements on the thermodynamic and diffusion properties of fcc Ni alloys, with application to the creep rate of dilute Ni-X alloys. June, 2012

19. Zhi-Gang Mei: First-principles Thermodynamics of Phase Transition: from Metal to Oxide, December 2011

18. DongEung Kim: Thermodynamic Modeling and Prediction of Elastic and Thermal Expansion Properties of Ni-base superalloys: Application to Ni-Al-Pt-Cr-Hf system with gamma and gamma prime phases, August 2011

17. SungHoon Lee: A study of ionic materials for the energy applications through first-principles calculations and CALPHAD modeling, June 2011

16. Arkapol Saengdeejing: A Computational Study of Superconducting Materials: A Case Study in Carbon-Doped MgB2, June 2011

15. Guang Sheng: Phase-field simulation of phase transitions, domain stabilities and structures in ferroelectric thin films, March 2011

14. Swetha Ganeshan: A first-principles study of elastic and diffusion properties of Mg based alloys, October 2010

13. James Saal: Thermodynamic Modeling of Phase Transformations: Cobalt Oxides, September 2010

12. Hui Zhang: Thermodynamic Properties of Mg Based Alloys by CALPHAD Approach Couple with First-Principles: Application of Mg-Al-Ca-Ce-Si System, August 2010

11. Weiming Feng: Phase-Field Models of Microstructure Evolution and New Numerical Strategies, 2009

10. Manjeera Mantina, A First-Principles Methodology for Diffusion Coefficients in Metals and Dilute Alloys, 2008

9. Jingxian Zhang, Phase-field simulations of microstructures involving long-range elastic, magnetostatic and electrostatic interactions, 2007

8. Dongwon Shin, Thermodynamic properties of solid solutions from special quasirandom structures and CALPHAD modeling: Application to Al-Cu-Mg-Si and Hf-Si-O, 2006

7. Soon Il Lee, Defect-phase equilibrium and ferroelectric phase transition behavior in non-stoichiometric BaTiO₃ under various equilibrium conditions, 2006

6. Tao Wang, An integrated approach for microstructure simulation: application to Ni-Al-Mo alloys, 2006

5. Shengjun Zhang, Thermodynamic Investigation of the Effect of Alkali Metal Impurities on the Processing of Al and Mg Alloys, 2006.

4. Yu Zhong, Investigation in Mg-Al-Ca-Sr-Zn System by computational thermodynamics approach coupled with first-principles energetics and experiments, 2005.

3. William J. Golumbfskie, Modeling of the A1-rich region of the A1-Co-Ni-Y system via computational and experimental methods for the development of high temperature A1-based alloys, 2005

2. Chao Jiang, Theoretical studies of aluminum and aluminide alloys using calphad and first-principles approach, 2004

1. Koray Ozturk, Investigation in Mg-Al-Ca-Sr system by computational thermodynamics approach coupled with first-principles engergetics and experiments, 2003

MS Theses

9. Ross, Austin: Solubility of Oxygen and Hydrogen and Diffusivity of Oxygen in the fcc Phase of the Al-fe-ni-h-o System with Application to the Formation of a Protective α-al2o3 Scale at High Temperatures. July 2015.

8. Wang, Yi: Structure evolution, diffusivity and viscosity of binary al-based and ni-based metal melts: ab initio molecular dynamics study. October 2012.

7. Zhang, Lei: Thermodynamic investigation of transition metal oxides via CALPHAD and first-principles methods. June 2013

6. Yan (Annabelle) Ling, First-principles calculations and thermodynamic modeling of the Hf-Re binary system with extension to the Hf-Ni-Re ternary system, 2011

5. Bradley Hasek, Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system, 2010

4. James E. Saal, Thermodynamic modeling of the reactive sintering of Nd:YAG, 2007

3. Mei Yang, Thermodynamic modeling of La1-xSrxCoO3, 2006

2. William J. Golumbfskie, Fracture toughness of spray formed Al-Y-Ni-Co alloys, 2002.

1. Carl Owen Brubaker, Computational and experimental investigations of phase equilibria in magnesium alloy systems, 2002

BS Theses

16. Frank P. McGrogan, Thermodynamic modeling of LixMn2O4 spinel for Li-ion battery cathode applications, 2013

15. Yan (Annabelle) Ling, First-principles calculations and thermodynamic modeling of the Hf-Re binary system with extension to the Hf-Ni-Re ternary system, 2011

14. Abdelaziz M. Elmadani, Effect of Lead Oxide Vapor on the Strength of Alumina, 2010

13. Bradley Hasek, Thermodynamic modeling and first-principles calculations of the Cr-Hf-Y ternary system, 2010

12. Laura Jean Lucca, An Experimental Investigation of the Mg-Al Binary System, 2010

11. Justin T. Savrock, Computational Modeling of the Ce-Sn Binary System Using Thermo-Calc, 2010

10. Chad M. L. Althouse, CALPHAD modeling of BaTi2O5, BaTi5O11, and Ba1.054 Ti0.946O2.946 in the BaO-TiO2 system, 2007

9. Tuan Tran, Computational modeling of the Sr-Si binary system by using thermo-calc, 2006

8. Matt Benzio, Phase stability in the Al-Mg binary system, 2004

7. Justin Hyska, Computational modeling of the B-Ba, B-Ca, and B-Sr systems using thermo-calc, 2004

6. Joseph Harvey, The verification of Dictra modeled liquation in Al-3Cu, 2003

5. Jason Arndt, Computational modeling of the K-Na and F-Na binary systems using thermo-calc, 2002

4. Roger Ice, Computational modeling of the Na-F and K-F binary systems using thermo-calc, 2002

3. Briama Cooper, Computer simulation of liquation in Al-Cu, 2001

2. Melissa Marshall, A computational thermodynamic analysis of atmospheric magnesium production, Honor, 2000

1. Ricki Stevenson, Grain Size and its Effect on the Formation of Continuous Versus Discontinuous Precipitation, 2000