We present a brief overview of recent ab initio based developments to designing bulk thermodynamic properties and phase equilibria for alloys. We also discuss the potential links that exist between ab initio methodologies and the Calphad phenomenological approach, in order to build an efficient and predictive tool for the calculation of phase equilibria of complex, multi-component often found in industrial alloys.
Nous présentons une réflexion sur l'état de l'art des calculs des propriétés thermodynamiques des alliages et de leurs équilibres de phases à partir de méthodes issues de la mécanique quantique. Nous discutons aussi l'intégration de ces méthodes dans l'approche phénoménologique de type Calphad permettant ainsi d'aborder de manière prédictive l'étude de la stabilité de phases de systèmes multi-composants à applications industrielles.
Mots-clés : Calculs ab initio, Thermodynamiques numériques, Diagramme d'équilibre, Propriétés thermodynamiques
Alain Pasturel 1, 2; Noel Jakse 1
@article{CRPHYS_2010__11_3-4_210_0,
author = {Alain Pasturel and Noel Jakse},
title = {\protect\emph{Ab initio} approaches to designing alloy phase equilibria},
journal = {Comptes Rendus. Physique},
pages = {210--215},
publisher = {Elsevier},
volume = {11},
number = {3-4},
year = {2010},
doi = {10.1016/j.crhy.2010.07.003},
language = {en},
}
Alain Pasturel; Noel Jakse. Ab initio approaches to designing alloy phase equilibria. Comptes Rendus. Physique, Computational metallurgy and scale transitions, Volume 11 (2010) no. 3-4, pp. 210-215. doi : 10.1016/j.crhy.2010.07.003. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2010.07.003/
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