Titre :

Efficiency of the vacancy pipe diffusion along an edge dislocation in MgO

Auteur(s) :

Landeiro Dos Reis, Marie [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Giret, Yvelin [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Carrez, Philippe [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Cordier, Patrick [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Giret, Yvelin [Auteur]

Titre de la revue :

Computational Materials Science

Nom court de la revue :

Computational Materials Science

Numéro :

211

Pagination :

111490

Éditeur :

Elsevier BV

Date de publication :

2022-08

ISSN :

0927-0256

Mot(s)-clé(s) en anglais :

Dislocation
Vacancies
Pipe diffusion
Kinetic Monte Carlo
Atomistic simulations

Discipline(s) HAL :

Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Planète et Univers [physics]/Sciences de la Terre

Résumé en anglais : [en]

This study focuses on the mechanisms of pipe diffusion and the kinetic of point defect diffusion along dislocation line in MgO. We developed a numerical approach, based on atomic scale calculations and the use of the ...
Lire la suite >This study focuses on the mechanisms of pipe diffusion and the kinetic of point defect diffusion along dislocation line in MgO. We developed a numerical approach, based on atomic scale calculations and the use of the elasticity theory, to determine the migration energies of point defects. The kinetic of diffusion along the dislocation is then evaluated according to a on-lattice atomistic kinetic Monte Carlo algorithm informed by atomistic simulations. We show that edge dislocation in MgO behaves as a strong sink for vacancies which, combined with a lower migration energy at dislocation core region, strongly enhances the diffusion of point defect in the vicinity of the dislocation with respect to the bulk material. At low and intermediate temperatures, pipe diffusion results in an increase of the diffusivity of several order of magnitude. Accounting more precisely for the effect of pipe diffusion may therefore be a key to reconcile the experimentally measured scattering of diffusivity in MgO.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Projet Européen :

Rheology of Earth materials: closing the gap between TIMEscales in the laboratory and in the MANtle

Établissement(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Plasticité

Date de dépôt :

2022-05-16T13:10:40Z
2022-05-23T09:06:23Z