The Fe–Cr system: atomistic modelling of thermodynamics and kinetics of phase transformations

Duc Nguyen-Manh; M.Yu. Lavrentiev; Sergei L. Dudarev

doi:10.1016/j.crhy.2007.10.011

The Fe–Cr system: atomistic modelling of thermodynamics and kinetics of phase transformations
[Le système de Fe–Cr : modélisation atomique des propriétés thermodynamiques et cinétiques de transfomations des phases]

Duc Nguyen-Manh ¹ ; M.Yu. Lavrentiev ¹ ; Sergei L. Dudarev ¹

¹ EUROATOM/UKAEA Fusion Association, Culham Science Centre, Abingdon, OX14 3DB, United Kingdom

Comptes Rendus. Physique, Materials subjected to fast neutron irradiation, Volume 9 (2008) no. 3-4, pp. 379-388.

Résumé
Abstract

Pour comprendre les propriétés des défauts d'irradiation et les cinétiques d'évolution des microstructures des alliages Fe–Cr, nous utilisons la théorie de la fonctionnelle de la densité combinée à des approches statistiques de type développement d'amas et Monte Carlo. L'énergie de mélange du système Fe–Cr présente un minimum pour une teneur en Cr de 6,25%, ce qui est en accord avec la prédiction des calculs de la structure ordonnée Fe₁₅Cr, basés sur la fonctionnelle de la densité. Pour une teneur de 50% en Cr, on trouve une enthalpie de formation qui est quatre fois plus petite que celle calculée dans l'approche CPA. Nous discutons les propriétés thermodynamiques et la précipitation dans le système Fe–Cr en terme de séparation des phases Fe15Cr et $α^{'}$ riche en Cr, simulée par Monte Carlo cinétique basée sur un mécanisme lacunaire de diffusion.

To understand the behaviour of irradiated defects and kinetic pathways of micro-structural evolution in Fe–Cr alloys, we use a combination of density functional theory with statistical approaches involving cluster expansions and Monte Carlo simulations. A lowest negative mixing enthalpy is found at 6.25% Cr that is consistent with our DFT prediction of an ordered Fe₁₅Cr structure. At 50% Cr, it is found that the predicted enthalpy of formation is 4 times smaller than that calculated by the CPA approach. Thermodynamic and precipitation properties are then discussed in term of segregation between the Fe₁₅Cr and $α^{'}$ -Cr phases and of vacancy-mediated kMC simulation.

Publié le : 2008-03-03

DOI : 10.1016/j.crhy.2007.10.011

Keywords: Fe–Cr alloys, Thermodynamics, Kinetics
Mots-clés : Alliages Fe–Cr, Thermodynamiques, Kinétiques

Affiliations des auteurs :

Duc Nguyen-Manh ¹ ; M.Yu. Lavrentiev ¹ ; Sergei L. Dudarev ¹

¹ EUROATOM/UKAEA Fusion Association, Culham Science Centre, Abingdon, OX14 3DB, United Kingdom

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     title = {The {Fe{\textendash}Cr} system: atomistic modelling of thermodynamics and kinetics of phase transformations},
     journal = {Comptes Rendus. Physique},
     pages = {379--388},
     publisher = {Elsevier},
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     number = {3-4},
     year = {2008},
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Duc Nguyen-Manh; M.Yu. Lavrentiev; Sergei L. Dudarev. The Fe–Cr system: atomistic modelling of thermodynamics and kinetics of phase transformations. Comptes Rendus. Physique, Materials subjected to fast neutron irradiation, Volume 9 (2008) no. 3-4, pp. 379-388. doi : 10.1016/j.crhy.2007.10.011. https://comptes-rendus.academie-sciences.fr/physique/articles/10.1016/j.crhy.2007.10.011/

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