Computational Thermodynamics of Materials

This unique and comprehensive introduction offers an unrivalled and in-depth understanding of the computational-based thermodynamic approach and how it can be used to guide the design of materials for robust performances, integrating basic fundamental concepts with experimental techniques and practical industrial applications, to provide readers with a thorough grounding in the subject. Topics covered range from the underlying thermodynamic principles, to the theory and methodology of thermodynamic data collecting, analysis, modeling, and verification, with details on free energy, phase equilibrium, phase diagrams, chemical reactions, and electrochemistry. In thermodynamic modelling, the authors focus on the CALPHAD method and first-principles calculations. They also provide guidance for use of YPHON, a mixed-space phonon code developed by the authors for polar materials based on the supercell approach. Including worked examples, case studies, and end-of-chapter problems, this is an essential resource for students, researchers, and practitioners in materials science.

Table of Contents:
1. Laws of thermodynamics; 2. Gibbs energy function; 3. Phase equilibria in heterogeneous systems; 4. Experimental data for thermodynamic modeling; 5. First-principles calculations and theory; 6. CALPHAD modeling of thermodynamics; 7. Applications to chemical reactions; 8. Applications to electrochemical systems; 9. Critical phenomena, thermal expansion, and Materials Genome®.

About the Author :
Dr Zi-Kui Liu is a professor of Materials Science and Engineering at Pennsylvania State University. He has been the Editor-in-Chief of the journal CALPHAD since 2001 and the President of CALPHAD, Inc. since 2013. Dr Liu is a Fellow and a member of the Board of Trustees of ASM International and was a member of the TMS Board of Directors. His awards include the ASM J. Willard Gibbs Phase Equilibria Award, the TMS Brimacombe Medalist Award, the ACers Spriggs Phase Equilibria Award, the Wilson Award for Excellence in Research from Pennsylvania State University, the Chang Jiang Chair Professorship from the Chinese Ministry of Education, and the Lee Hsun Lecture Award from the Institute of Metal Research, Chinese Academy of Sciences. Dr Yi Wang is a Senior Research Associate of Materials Science and Engineering at Pennsylvania State University. He works on method development and computerized simulation of materials properties, using knowledge from a range of disciplines, including condensed matter theory, quantum chemistry, thermodynamics, elastic/plastic mechanics, molecular dynamics, and all first-principles calculation-related subjects.

Review :
'The book introduces basic thermodynamic concepts clearly and directs readers to appropriate references for advanced concepts and details of software implementation. The list of references is quite comprehensive. … This book will serve as an excellent reference on computational thermodynamics, and the exercises provided at the end of each chapter make it valuable as a graduate level textbook.' Ram Devanathan, MRS Bulletin