Title :

Atomistic simulations of ½<110> screw dislocation core in magnesium oxide

Author(s) :

Carrez, Philippe [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Godet, Julien [Auteur]
Institut Pprime [UPR 3346] [PPrime [Poitiers]]
Cordier, Patrick [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]

Journal title :

Computational Materials Science

Volume number :

103

Pages :

250-255

Publication date :

2015

English keyword(s) :

Dislocation
Core spreading
Core energy
High pressure

HAL domain(s) :

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

English abstract : [en]

Atomistic calculations of the ½〈1 1 0〉 screw dislocation core structure in MgO have been carried out showing the influence of high pressure (up to 100 GPa) on the core spreading. Calculations rely on a periodic arrangement ...
Show more >Atomistic calculations of the ½〈1 1 0〉 screw dislocation core structure in MgO have been carried out showing the influence of high pressure (up to 100 GPa) on the core spreading. Calculations rely on a periodic arrangement of dislocation quadrupoles. Comparison between first principles and pairwise potential simulations show a remarkable agreement. Our results confirm that the dislocation core evolves from a spreading in {1 1 0} (at low pressure) to a narrower configuration spread in {1 0 0} as pressure increases. The periodic dipole method enables us also to record the pressure induced core energy variations.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

European Project :

MULTISCALE MODELLING OF THE RHEOLOGY OF MANTLE MINERALS

Administrative institution(s) :

Université de Lille
ENSCL
CNRS
INRA

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Plasticité

Submission date :

2019-05-16T16:45:20Z
2020-04-16T15:03:47Z