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 practi...

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Bibliographic Details
Main Author Liu, Zi-Kui
Format eBook Book
LanguageEnglish
Published Cambridge Cambridge University Press 2016
Edition1
Subjects
Engineering Principles
General Engineering & Project Administration
General References
Heat
Heat > Transmission > Mathematical models
Materials
Materials > Thermal properties
Mathematical models
Mechanics & Mechanical Engineering
Thermal properties
Thermodynamics
Transmission
Online AccessGet full text
ISBN0521198968
9780521198967
DOI10.1017/CBO9781139018265

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Summary: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.
Bibliography:Includes bibliographical references and index
ISBN:0521198968
9780521198967
DOI:10.1017/CBO9781139018265