Computational thermodynamics: Recent developments and future potential and prospects

Published

January 21, 2013

Author(s)

Suzana G. Fries, Tilmann Hickel, Ursula R. Kattner

Abstract

All of the obtained insights and findings,including a variety of further interesting ideas, have been documented in the five publications printed hereafter. Together these paper provide a valuable set of suggestions about, how computational thermodynamic simulations should be performed in future. All have in common that they demonstrate the great potential of first-principles and atomistic simulations in obtaining qualitative insights, as well as quantitative values for thermodynamic properties. Obeying these suggestions will result in more physical and first-principles based approaches, yielding in the long-term to a higher predictive power of CALPHAD approaches. Obeying these suggestions will result in more physical and first-principles based approaches, yielding in the

Citation

Physica Status Solidi B-Basic Solid State Physics

Volume

251

Issue

1

Pub Type

Journals

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DOI Link

Keywords

unaries, CALPHAD, first principles, thermodynamics, modeling

Citation

Fries, S. , Hickel, T. and Kattner, U. (2013), Computational thermodynamics: Recent developments and future potential and prospects, Physica Status Solidi B-Basic Solid State Physics, [online], https://doi.org/10.1002/pssb.201470107 (Accessed October 15, 2025)