Title :

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

Author(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]

Journal title :

Computational Materials Science

Abbreviated title :

Computational Materials Science

Volume number :

211

Pages :

111490

Publisher :

Elsevier BV

Publication date :

2022-08

ISSN :

0927-0256

English keyword(s) :

Dislocation
Vacancies
Pipe diffusion
Kinetic Monte Carlo
Atomistic simulations

HAL domain(s) :

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

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

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

European Project :

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

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Plasticité

Submission date :

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