Zi-Kui Liu is the Dorothy Pate Enright Professor in the Department of Materials Science and Engineering at the Pennsylvania State University, USA. He obtained his BS from Central South University, China, MS from the University of Science and Technology Beijing, China, and PhD from KTH Royal Institute of Technology, Sweden. He was a research associate at the University of Wisconsin-Madison and a senior research scientist at QuesTek Innovations LLC. He has been at the Pennsylvania State University since 1999, the editor-in-chief of CALPHAD journal since 2001, and the president of CALPHAD Inc. since 2013. Dr Liu coined the term "Materials Genome®" in 2002. He is a fellow of TMS and ASM International and has served as the president of ASM International and a member of the ASM International Board of Trustees and the TMS Board of Directors. He has graduated 32 PhD students and published over 650 papers.

• Part I Density Functional Theory and CALPHAD Modeling1. First-Principles Calculations and CALPHAD Modeling of ThermodynamicsZi-Kui Liu2. Thermodynamics of the Cr-Ta-W System by Combining the Ab Initio and CALPHAD MethodsLarry Kaufman, P. E. A. Turchi, Weiming Huang, and Zi-Kui Liu3. Ab initio Lattice Stability in Comparison with CALPHAD Lattice StabilityY. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Zi-Kui Liu4. Thermodynamic Properties of Al, Ni, NiAl, and Ni3Al from First-Principles CalculationsY. Wang, Zi-Kui Liu, and L.-Q. Chen5. First-Principles Study of Binary bcc Alloys Using Special Quasirandom StructuresChao Jiang, C. Wolverton, Jorge Sofo, Long-Qing Chen, and Zi-Kui Liu6. An Integrated Framework for Multiscale Materials Simulation and DesignZi-Kui Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer, and C. Wolverton7. First-Principles Calculation of Self-Diffusion CoefficientsM. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Zi-Kui Liu, and C. Wolverton8. Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine LearningZi-Kui Liu9. First-Principles Thermodynamic Theory of Seebeck CoefficientsYi Wang, Yong-Jie Hu, Brandon Bocklund, Shun-Li Shang, Bi-Cheng Zhou, Zi-Kui Liu, and Long-Qing Chen10. An Alternative Approach to Predict Seebeck Coefficients: Application to La3–xTe4Yi 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 Liu11. Quantifying the Degree of Disorder and Associated Phenomena in Materials through Zentropy: Illustrated with Invar Fe3PtShun-Li Shang, Yi Wang, and Zi-Kui Liu12. Parameter-Free Prediction of Phase Transition in PbTiO3 through Combination of Quantum Mechanics and Statistical MechanicsZi-Kui Liu, Shun-Li Shang, Jinglian Du, and Yi Wang13. Genomic Materials Design: CALculation of PHAse DynamicsG. B. Olson and Zi-Kui LiuPart II Computational Tools14. Efficient Stochastic Generation of Special Quasirandom StructuresA. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Zi-Kui Liu15. YPHON: A Package for Calculating Phonons of Polar MaterialsYi Wang, Long-Qing Chen, and Zi-Kui Liu16. pycalphad: CALPHAD-Based Computational Thermodynamics in PythonRichard Otis and Zi-Kui Liu17. ESPEI for Efficient Thermodynamic Database Development, Modification, and Uncertainty Quantification: Application to Cu–MgBrandon Bocklund, Richard Otis, Aleksei Egorov, Abdulmonem Obaied, Irina Roslyakova, and Zi-Kui Liu 18. Quantified Uncertainty in Thermodynamic Modeling for Materials DesignNoah H. Paulson, Brandon J. Bocklund, Richard A. Otis, Zi-Kui Liu, and Marius Stan19. DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics CalculationsYi Wang, Mingqing Liao, Brandon J. Bocklund, Peng Gao, Shun-Li Shang, Hojong Kim, Allison M. Beese, Long-Qing Chen, and Zi-Kui Liu20. Extensible Structure-Informed Prediction of Formation Energy with Improved Accuracy and Usability Employing Neural NetworksAdam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, and Zi-Kui Liu21. Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles CalculationsJohn D. Shimanek, Shipin Qin, Shun-Li Shang, Zi-Kui Liu, and Allison M. Beese22. Density Functional Theory-Informed Dislocation Density Hardening within Crystal Plasticity: Application to Modeling Deformation of Ni PolycrystalsAdnan Eghtesad, John D. Shimanek, Shun-Li Shang, Ricardo Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. BeesePart III Applications of Computational Thermodynamics23. Application of the Le Chatelier Principle on Gas ReactionsZi-Kui Liu, John Ågren, and Mats Hillert24. Morphology of Cementite Decomposition in an Fe-Cr-C AlloyZi-Kui Liu and John Ågren25. The Development of Phase-Based Property Data Using the CALPHAD Method and Infrastructure NeedsCarelyn E. Campbell, Ursula R. Kattner, and Zi-Kui Liu26. Developing Gradient Metal Alloys through Radial Deposition Additive ManufacturingDouglas C. Hofmann, Scott Roberts, Richard Otis, Joanna Kolodziejska, R. Peter Dillon, Jong-ook Suh, Andrew A. Shapiro, Zi-Kui Liu, and John-Paul Borgonia27. The Penn State-Georgia Tech CCMD: Ushering in the ICME EraZi-Kui Liu and David L. McDowell28. Synthesis Science of SrRuO3 and CaRuO3 Epitaxial Films with High Residual Resistivity RatiosHari P. Nair, Yang Liu, Jacob P. Ruf, Nathaniel J. Schreiber, Shun-Li Shang, David J. Baek, Berit H. Goodge, Lena F. Kourkoutis, Zi-Kui Liu, Kyle M. Shen, and Darrell G. Schlom29. Suitability of Binary Oxides for Molecular-Beam Epitaxy Source Materials: A Comprehensive Thermodynamic AnalysisKate M. Adkison, Shun-Li Shang, Brandon J. Bocklund, Detlef Klimm, Darrell G. Schlom, and Zi-Kui Liu30. Adsorption-Controlled Growth of Ga2O3 by Suboxide Molecular-Beam EpitaxyPatrick Vogt, Felix V. E. Hensling, Kathy Azizie, Celesta S. Chang, David Turner, Jisung Park, Jonathan P. McCandless, Hanjong Paik, Brandon J. Bocklund, Georg Hoffman, Oliver Bierwagen, Debdeep Jena, Huili G. Xing, Shin Mou, David A. Muller, Shun-Li Shang, Zi-Kui Liu, and Darrell G. Schlom

Zi-Kui Liu is the Dorothy Pate Enright Professor in the Department of Materials Science and Engineering at the Pennsylvania State University, USA. He obtained his BS from Central South University, China, MS from the University of Science and Technology Beijing, China, and PhD from KTH Royal Institute of Technology, Sweden. He was a research associate at the University of Wisconsin-Madison and a senior research scientist at QuesTek Innovations LLC. He has been at the Pennsylvania State University since 1999, the editor-in-chief of CALPHAD journal since 2001, and the president of CALPHAD Inc. since 2013. Dr Liu coined the term "Materials Genome®" in 2002. He is a fellow of TMS and ASM International and has served as the president of ASM International and a member of the ASM International Board of Trustees and the TMS Board of Directors. He has graduated 32 PhD students and published over 650 papers.

• Part I Density Functional Theory and CALPHAD Modeling1. First-Principles Calculations and CALPHAD Modeling of ThermodynamicsZi-Kui Liu2. Thermodynamics of the Cr-Ta-W System by Combining the Ab Initio and CALPHAD MethodsLarry Kaufman, P. E. A. Turchi, Weiming Huang, and Zi-Kui Liu3. Ab initio Lattice Stability in Comparison with CALPHAD Lattice StabilityY. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Zi-Kui Liu4. Thermodynamic Properties of Al, Ni, NiAl, and Ni3Al from First-Principles CalculationsY. Wang, Zi-Kui Liu, and L.-Q. Chen5. First-Principles Study of Binary bcc Alloys Using Special Quasirandom StructuresChao Jiang, C. Wolverton, Jorge Sofo, Long-Qing Chen, and Zi-Kui Liu6. An Integrated Framework for Multiscale Materials Simulation and DesignZi-Kui Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer, and C. Wolverton7. First-Principles Calculation of Self-Diffusion CoefficientsM. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Zi-Kui Liu, and C. Wolverton8. Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine LearningZi-Kui Liu9. First-Principles Thermodynamic Theory of Seebeck CoefficientsYi Wang, Yong-Jie Hu, Brandon Bocklund, Shun-Li Shang, Bi-Cheng Zhou, Zi-Kui Liu, and Long-Qing Chen10. An Alternative Approach to Predict Seebeck Coefficients: Application to La3–xTe4Yi 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 Liu11. Quantifying the Degree of Disorder and Associated Phenomena in Materials through Zentropy: Illustrated with Invar Fe3PtShun-Li Shang, Yi Wang, and Zi-Kui Liu12. Parameter-Free Prediction of Phase Transition in PbTiO3 through Combination of Quantum Mechanics and Statistical MechanicsZi-Kui Liu, Shun-Li Shang, Jinglian Du, and Yi Wang13. Genomic Materials Design: CALculation of PHAse DynamicsG. B. Olson and Zi-Kui LiuPart II Computational Tools14. Efficient Stochastic Generation of Special Quasirandom StructuresA. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Zi-Kui Liu15. YPHON: A Package for Calculating Phonons of Polar MaterialsYi Wang, Long-Qing Chen, and Zi-Kui Liu16. pycalphad: CALPHAD-Based Computational Thermodynamics in PythonRichard Otis and Zi-Kui Liu17. ESPEI for Efficient Thermodynamic Database Development, Modification, and Uncertainty Quantification: Application to Cu–MgBrandon Bocklund, Richard Otis, Aleksei Egorov, Abdulmonem Obaied, Irina Roslyakova, and Zi-Kui Liu 18. Quantified Uncertainty in Thermodynamic Modeling for Materials DesignNoah H. Paulson, Brandon J. Bocklund, Richard A. Otis, Zi-Kui Liu, and Marius Stan19. DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics CalculationsYi Wang, Mingqing Liao, Brandon J. Bocklund, Peng Gao, Shun-Li Shang, Hojong Kim, Allison M. Beese, Long-Qing Chen, and Zi-Kui Liu20. Extensible Structure-Informed Prediction of Formation Energy with Improved Accuracy and Usability Employing Neural NetworksAdam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, and Zi-Kui Liu21. Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles CalculationsJohn D. Shimanek, Shipin Qin, Shun-Li Shang, Zi-Kui Liu, and Allison M. Beese22. Density Functional Theory-Informed Dislocation Density Hardening within Crystal Plasticity: Application to Modeling Deformation of Ni PolycrystalsAdnan Eghtesad, John D. Shimanek, Shun-Li Shang, Ricardo Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. BeesePart III Applications of Computational Thermodynamics23. Application of the Le Chatelier Principle on Gas ReactionsZi-Kui Liu, John Ågren, and Mats Hillert24. Morphology of Cementite Decomposition in an Fe-Cr-C AlloyZi-Kui Liu and John Ågren25. The Development of Phase-Based Property Data Using the CALPHAD Method and Infrastructure NeedsCarelyn E. Campbell, Ursula R. Kattner, and Zi-Kui Liu26. Developing Gradient Metal Alloys through Radial Deposition Additive ManufacturingDouglas C. Hofmann, Scott Roberts, Richard Otis, Joanna Kolodziejska, R. Peter Dillon, Jong-ook Suh, Andrew A. Shapiro, Zi-Kui Liu, and John-Paul Borgonia27. The Penn State-Georgia Tech CCMD: Ushering in the ICME EraZi-Kui Liu and David L. McDowell28. Synthesis Science of SrRuO3 and CaRuO3 Epitaxial Films with High Residual Resistivity RatiosHari P. Nair, Yang Liu, Jacob P. Ruf, Nathaniel J. Schreiber, Shun-Li Shang, David J. Baek, Berit H. Goodge, Lena F. Kourkoutis, Zi-Kui Liu, Kyle M. Shen, and Darrell G. Schlom29. Suitability of Binary Oxides for Molecular-Beam Epitaxy Source Materials: A Comprehensive Thermodynamic AnalysisKate M. Adkison, Shun-Li Shang, Brandon J. Bocklund, Detlef Klimm, Darrell G. Schlom, and Zi-Kui Liu30. Adsorption-Controlled Growth of Ga2O3 by Suboxide Molecular-Beam EpitaxyPatrick Vogt, Felix V. E. Hensling, Kathy Azizie, Celesta S. Chang, David Turner, Jisung Park, Jonathan P. McCandless, Hanjong Paik, Brandon J. Bocklund, Georg Hoffman, Oliver Bierwagen, Debdeep Jena, Huili G. Xing, Shin Mou, David A. Muller, Shun-Li Shang, Zi-Kui Liu, and Darrell G. Schlom

Zi-Kui Liu is the Dorothy Pate Enright Professor in the Department of Materials Science and Engineering at the Pennsylvania State University, USA. He obtained his BS from Central South University, China, MS from the University of Science and Technology Beijing, China, and PhD from KTH Royal Institute of Technology, Sweden. He was a research associate at the University of Wisconsin-Madison and a senior research scientist at QuesTek Innovations LLC. He has been at the Pennsylvania State University since 1999, the editor-in-chief of CALPHAD journal since 2001, and the president of CALPHAD Inc. since 2013. Dr Liu coined the term "Materials Genome®" in 2002. He is a fellow of TMS and ASM International and has served as the president of ASM International and a member of the ASM International Board of Trustees and the TMS Board of Directors. He has graduated 32 PhD students and published over 650 papers.

• Part I Density Functional Theory and CALPHAD Modeling1. First-Principles Calculations and CALPHAD Modeling of ThermodynamicsZi-Kui Liu2. Thermodynamics of the Cr-Ta-W System by Combining the Ab Initio and CALPHAD MethodsLarry Kaufman, P. E. A. Turchi, Weiming Huang, and Zi-Kui Liu3. Ab initio Lattice Stability in Comparison with CALPHAD Lattice StabilityY. Wang, S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L.-Q. Chen, and Zi-Kui Liu4. Thermodynamic Properties of Al, Ni, NiAl, and Ni3Al from First-Principles CalculationsY. Wang, Zi-Kui Liu, and L.-Q. Chen5. First-Principles Study of Binary bcc Alloys Using Special Quasirandom StructuresChao Jiang, C. Wolverton, Jorge Sofo, Long-Qing Chen, and Zi-Kui Liu6. An Integrated Framework for Multiscale Materials Simulation and DesignZi-Kui Liu, L.-Q. Chen, P. Raghavan, Q. Du, J. O. Sofo, S. A. Langer, and C. Wolverton7. First-Principles Calculation of Self-Diffusion CoefficientsM. Mantina, Y. Wang, R. Arroyave, L. Q. Chen, Zi-Kui Liu, and C. Wolverton8. Ocean of Data: Integrating First-Principles Calculations and CALPHAD Modeling with Machine LearningZi-Kui Liu9. First-Principles Thermodynamic Theory of Seebeck CoefficientsYi Wang, Yong-Jie Hu, Brandon Bocklund, Shun-Li Shang, Bi-Cheng Zhou, Zi-Kui Liu, and Long-Qing Chen10. An Alternative Approach to Predict Seebeck Coefficients: Application to La3–xTe4Yi 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 Liu11. Quantifying the Degree of Disorder and Associated Phenomena in Materials through Zentropy: Illustrated with Invar Fe3PtShun-Li Shang, Yi Wang, and Zi-Kui Liu12. Parameter-Free Prediction of Phase Transition in PbTiO3 through Combination of Quantum Mechanics and Statistical MechanicsZi-Kui Liu, Shun-Li Shang, Jinglian Du, and Yi Wang13. Genomic Materials Design: CALculation of PHAse DynamicsG. B. Olson and Zi-Kui LiuPart II Computational Tools14. Efficient Stochastic Generation of Special Quasirandom StructuresA. van de Walle, P. Tiwary, M. de Jong, D.L. Olmsted, M. Asta, A. Dick, D. Shin, Y. Wang, L.-Q. Chen, and Zi-Kui Liu15. YPHON: A Package for Calculating Phonons of Polar MaterialsYi Wang, Long-Qing Chen, and Zi-Kui Liu16. pycalphad: CALPHAD-Based Computational Thermodynamics in PythonRichard Otis and Zi-Kui Liu17. ESPEI for Efficient Thermodynamic Database Development, Modification, and Uncertainty Quantification: Application to Cu–MgBrandon Bocklund, Richard Otis, Aleksei Egorov, Abdulmonem Obaied, Irina Roslyakova, and Zi-Kui Liu 18. Quantified Uncertainty in Thermodynamic Modeling for Materials DesignNoah H. Paulson, Brandon J. Bocklund, Richard A. Otis, Zi-Kui Liu, and Marius Stan19. DFTTK: Density Functional Theory ToolKit for High-throughput Lattice Dynamics CalculationsYi Wang, Mingqing Liao, Brandon J. Bocklund, Peng Gao, Shun-Li Shang, Hojong Kim, Allison M. Beese, Long-Qing Chen, and Zi-Kui Liu20. Extensible Structure-Informed Prediction of Formation Energy with Improved Accuracy and Usability Employing Neural NetworksAdam M. Krajewski, Jonathan W. Siegel, Jinchao Xu, and Zi-Kui Liu21. Predictive Crystal Plasticity Modeling of Single Crystal Nickel Based on First-Principles CalculationsJohn D. Shimanek, Shipin Qin, Shun-Li Shang, Zi-Kui Liu, and Allison M. Beese22. Density Functional Theory-Informed Dislocation Density Hardening within Crystal Plasticity: Application to Modeling Deformation of Ni PolycrystalsAdnan Eghtesad, John D. Shimanek, Shun-Li Shang, Ricardo Lebensohn, Marko Knezevic, Zi-Kui Liu, and Allison M. BeesePart III Applications of Computational Thermodynamics23. Application of the Le Chatelier Principle on Gas ReactionsZi-Kui Liu, John Ågren, and Mats Hillert24. Morphology of Cementite Decomposition in an Fe-Cr-C AlloyZi-Kui Liu and John Ågren25. The Development of Phase-Based Property Data Using the CALPHAD Method and Infrastructure NeedsCarelyn E. Campbell, Ursula R. Kattner, and Zi-Kui Liu26. Developing Gradient Metal Alloys through Radial Deposition Additive ManufacturingDouglas C. Hofmann, Scott Roberts, Richard Otis, Joanna Kolodziejska, R. Peter Dillon, Jong-ook Suh, Andrew A. Shapiro, Zi-Kui Liu, and John-Paul Borgonia27. The Penn State-Georgia Tech CCMD: Ushering in the ICME EraZi-Kui Liu and David L. McDowell28. Synthesis Science of SrRuO3 and CaRuO3 Epitaxial Films with High Residual Resistivity RatiosHari P. Nair, Yang Liu, Jacob P. Ruf, Nathaniel J. Schreiber, Shun-Li Shang, David J. Baek, Berit H. Goodge, Lena F. Kourkoutis, Zi-Kui Liu, Kyle M. Shen, and Darrell G. Schlom29. Suitability of Binary Oxides for Molecular-Beam Epitaxy Source Materials: A Comprehensive Thermodynamic AnalysisKate M. Adkison, Shun-Li Shang, Brandon J. Bocklund, Detlef Klimm, Darrell G. Schlom, and Zi-Kui Liu30. Adsorption-Controlled Growth of Ga2O3 by Suboxide Molecular-Beam EpitaxyPatrick Vogt, Felix V. E. Hensling, Kathy Azizie, Celesta S. Chang, David Turner, Jisung Park, Jonathan P. McCandless, Hanjong Paik, Brandon J. Bocklund, Georg Hoffman, Oliver Bierwagen, Debdeep Jena, Huili G. Xing, Shin Mou, David A. Muller, Shun-Li Shang, Zi-Kui Liu, and Darrell G. Schlom