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Computational thermodynamics: recent developments and future potential and prospects

T. Hickel, U. R. Kattner, S. G. Fries.

Physica Status Solidi B, 251, 9-13, (2014)

Abstract
The front cover image points to the Topical Section on Computational Thermodynamics in this issue (pp. 9–129). A phase diagram is sketched in the lower part of the image. It is inspired by CALPHAD that traditionally uses parametric mathematical expressions constrained by experiments describing the Gibbs energy of the relevant phases to calculate equilibrium between multicomponent, multiphase alloys. The heat capacity, Cp, of a material, its dependence on temperature but also on pressure, is a primary information in this kind of modelling. The image schematically indicates the important aspects related to it: crystalline phases, liquid phases, lambda transitions, effects of pressure and stress, and point defect thermodynamics. Within the Topical Section a separate Feature Article is devoted to each of these aspects. Since the crystalline phases are within this spectrum particularly important, a typical crystal structure is included in the image. The two-dimensional cut through the electronic density in such a crystal indicates that electronic structure (first-principles) computational methods currently become of increasing importance in the field of Computational Thermodynamics. The outstanding potentials and prospects related to this new trend have been a major motivation for the present Topical Section.


DOI: 10.1002/pssb.201470101
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