Part I Fundamentals of Thermodynamics, Material Genome, and Zentropy Theory
1. Computational Thermodynamics and Its Applications
Zi-Kui Liu
2. Perspective on Materials Genome
Zi-Kui Liu
3. Theory of Cross Phenomena and Their Coefficients beyond Onsager Theorem
Zi-Kui Liu
4. Thermodynamics and Its Prediction and CALPHAD Modeling: Review, State of the Art, and Perspectives
Zi-Kui Liu
5. Thermodynamics of Constrained and Unconstrained Equilibrium Systems and Their Phase Rules
Zi-Kui Liu and John Ågren
6. On Two-Phase Coherent Equilibrium in Binary Alloys
Zi-Kui Liu and John Ågren
7. Multiscale Entropy and Its Implications to Critical Phenomena, Emergent Behaviors, and Information
Zi-Kui Liu, Bing Li, and Henry Lin
8. Maximizing the Number of Coexisting Phases Near Invariant Critical Points for Giant Electrocaloric and Electromechanical Responses in Ferroelectrics
Zi-Kui Liu, Xinyu Li, and Q. M. Zhang
9. Mitigating Grain Growth in Binary Nanocrystalline Alloys through Solute Selection Based on Thermodynamic Stability Maps
K. A. Darling, M. A. Tschopp, B. K. VanLeeuwen, M. A. Atwater, and Zi-Kui Liu
10. On the Transition from Local Equilibrium to Paraequilibrium during the Growth of Ferrite in Fe–Mn–C Austenite
Zi-Kui Liu and John Ågren
Part II Zentropy Theory for Prediction of Positive and Negative Thermal Expansions
11. Zentropy Theory for Positive and Negative Thermal Expansion
Zi-Kui Liu, Yi Wang, and Shun-Li Shang
12. Thermodynamics of the Ce γ–α Transition: Density-Functional Study
Y. Wang, L. G. Hector, Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Zi-Kui Liu
13. A Thermodynamic Framework for a System with Itinerant-Electron Magnetism
Y. Wang, L. G. Hector Jr., H. Zhang, S. L. Shang, L. Q. Chen, and Zi-Kui Liu
14. Thermodynamic Fluctuations in Magnetic States: Fe3Pt as a Prototype
Y. Wang, S.L. Shang, H. Zhang, L.-Q. Chen, and Zi-Kui Liu
15. Thermodynamic Fluctuations between Magnetic States from First-Principles Phonon Calculations: The Case of bcc Fe
Shun-Li Shang, Yi Wang, and Zi-Kui Liu
16. Origin of Negative Thermal Expansion Phenomenon in Solids
Zi-Kui Liu, Yi Wang, and Shun-Li Shang
17. Thermal Expansion Anomaly Regulated by Entropy
Zi-Kui Liu, Yi Wang, and Shun-Li Shang
18. Nature of Ferroelectric-Paraelectric Phase Transition and Origin of Negative Thermal Expansion in PbTiO3
Huazhi Fang, Yi Wang, Shun-Li Shang, and Zi-Kui Liu
19. Fundamentals of Thermal Expansion and Thermal Contraction
Zi-Kui Liu, Shun-Li Shang, and Yi Wang
20. Density Functional Thermodynamic Description of Spin, Phonon and Displacement Degrees of Freedom in Antiferromagnetic-to-Paramagnetic Phase Transition in YNiO3
J. L. Du, O. I. Malyi, S.-L. Shang, Y. Wang, X.-G. Zhao, F. Liu, A. Zunger, and Zi-Kui Liu
Biography
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.
