Titre :

Interaction between interstitial carbon atoms and a ½ 〈1 1 1〉 self-interstitial atoms loop in an iron matrix: a combined DFT, off lattice KMC and MD study

Auteur(s) :

Candela, Romain [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Mousseau, Normand [Auteur]
Regroupement Québécois sur les Matériaux de Pointe [RQMP]
Veiga, Roberto G.A. [Auteur]
Domain, Christophe [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Becquart, Charlotte [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Titre de la revue :

Journal of Physics Condensed Matter

Numéro :

30

Pagination :

335901

Date de publication :

2018

Discipline(s) HAL :

Chimie/Matériaux
Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]

Résumé en anglais : [en]

A static and kinetic study of the interaction between a 19 1/2(111) self-interstitial atoms loop and C atoms in body-centred cubic iron is presented in this work. An empirical potential matching the density functional ...
Lire la suite >A static and kinetic study of the interaction between a 19 1/2(111) self-interstitial atoms loop and C atoms in body-centred cubic iron is presented in this work. An empirical potential matching the density functional theory calculations is used to study the static properties of the system. The usual kinetic Monte-Carlo (KMC) on-lattice restriction is not valid when the material is highly distorted, especially in the presence of a dislocation loop. Therefore, the dynamics of the system are investigated using both molecular dynamics simulations and k-ART, a self-learning/off-lattice atomic kinetic Monte-Carlo. The presented work is thus a full study of the C-loop and the C2-loop systems. A good agreement is observed between the statics and the kinetics (e.g. the discovery of a zone of stability of the C atom around the Fe cluster where the C can almost freely move), even though the kinetics show some unexpected behaviours of the studied systems. The pinning time of the loop induced by the C atoms is also estimated.Lire moins >

Langue :

Anglais

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Métallurgie Physique et Génie des Matériaux

Date de dépôt :

2019-05-17T09:25:00Z
2021-05-14T13:02:00Z
2023-12-19T16:38:52Z