Computational Thermodynamics of Materials

Integrates fundamental concepts with experimental data and practical applications, including worked examples and end-of-chapter problems.

Zi-Kui Liu (Author), Yi Wang (Author)

9780521198967, Cambridge University Press

Hardback, published 30 June 2016

260 pages, 125 b/w illus. 76 exercises
25.4 x 18 x 1.6 cm, 0.68 kg

'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

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.

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®.

Subject Areas: Materials science [TGM], Mechanical engineering [TGB], Mechanical engineering & materials [TG], Chemical engineering [TDCB]