Atomic simulations of diffusional phase transformations

Emmanuel Clouet; Frédéric Soisson

doi:10.1016/j.crhy.2010.07.004

Computational metallurgy and changes of scale / Métallurgie numérique et changements d'échelle

Atomic simulations of diffusional phase transformations
[Simulations atomiques des transformations de phases contrôlées par la diffusion]

Emmanuel Clouet ¹ ; Frédéric Soisson ¹

¹ CEA Saclay, service de recherches de métallurgie physique, 91191 Gif-sur-Yvette, France

Comptes Rendus. Physique, Volume 11 (2010) no. 3-4, pp. 226-235.

Résumé
Abstract

Nous présentons des applications récentes d'un modèle de diffusion atomique et de simulations Monte Carlo cinétiques à des alliages d'intérêt industriel ainsi qu'à des systèmes modèles. Ces applications se concentrent sur l'étude de la précipitation homogène et hétérogène au cours de vieillissements thermiques, ainsi que sur les transformations de phase sous irradiation. Les simulations de Monte Carlo cinétique sont également employées pour valider les hypothèses et tester les limites des descriptions classiques des transformations de phase, comme la théorie classique de germination.

We present recent applications of the atomistic diffusion model and of the kinetic Monte Carlo (AKMC) algorithm to alloys of industrial interest or to model systems. These applications include study of homogeneous and heterogeneous precipitation during thermal ageing as well as of phase transformation under irradiation. The AKMC simulations are also used to test the main assumptions and limitations of more simple models and classical theories used in the industry, e.g. the classical nucleation theory.

Publié le : 2010-04-01

DOI : 10.1016/j.crhy.2010.07.004

Keywords: Precipitation, Nucleation, Kinetic Monte Carlo
Mot clés : Précipitation, Germination, Monte Carlo cinétique

Affiliations des auteurs :

Emmanuel Clouet ¹ ; Frédéric Soisson ¹

¹ CEA Saclay, service de recherches de métallurgie physique, 91191 Gif-sur-Yvette, France

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Emmanuel Clouet; Frédéric Soisson. Atomic simulations of diffusional phase transformations. Comptes Rendus. Physique, Volume 11 (2010) no. 3-4, pp. 226-235. doi : 10.1016/j.crhy.2010.07.004. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2010.07.004/

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