This book provides expert treatment of the use of the Calphad calculations for the study of crystal structures and thermodynamics relationships in phase diagram determination. After a short review of the relationships between crystal structures and the thermodynamics of materials, including all possible phase transformations, the book proceeds to a brief discussion of the methods for solving the stability hierarchy of different phases. Coverage includes both theoretical calculations and experimental methods based on classical thermodynamics, with emphasis on the latter. The experimental approach is mainly carried out using heat-exchange data associated with the transition of one form into another. It is demonstrated that the crystallographic properties must be associated with the phase transformations and should be taken into account. The role of X-ray crystallography therein is also discussed. Readers interested in carrying out related research will appreciate the detailed discussion and critical analysis of key results obtained by the author and his colleagues over the past five years.

Features a clear and didactic approach that equips the reader to carry out related research Presents ab initio methods with a focus on energy and lattice stability Discusses multiple length scales, from nano to macro. Also, it covers point symmetry and defects in the crystal lattice

Autorentext

Jean Claude Tedenac, presently Emeritus Professor at the University of Montpellier, was a full Professor at the former University Montpellier 2 until 2014. He was a Visiting Professor at the ITMO University in St. Petersburg, Russia in 2015-2016. His research focuses on the physical chemistry of semiconductors and problems of materials science. He has studied phase stabilities of bulk materials as well as thin films and nanomaterials. A major achievement has been connecting the thermodynamics of multicomponent systems, kinetics, and crystal growth for thermoelectric materials and titanium-based alloys. To date, he has published a total of 256 papers in ISI-indexed journals.

Inhalt
1 Introduction.- 2 General overview of crystallography and thermodynamics.- 3 Basic crystallography for thermodynamic modeling.- 4 Basic thermodynamics: From Principles to Phase equilibria.- 5 Ab initio calculations for thermodynamics.- 6 The thermodynamic approach to phase diagrams.- 7 The modern description of phase diagrams.- 8 The relationships between phase diagrams, phase equilibria and phase stability.- 9 Conclusion.- Appendix.- Index.