Title :

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

Author(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]

Journal title :

Journal of Physics Condensed Matter

Volume number :

30

Pages :

335901

Publication date :

2018

HAL domain(s) :

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

English abstract : [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 ...
Show more >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.Show less >

Language :

Anglais

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Métallurgie Physique et Génie des Matériaux

Submission date :

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