Titre :

A critical assessment of interatomic potentials for modelling lattice defects in forsterite Mg2SiO4 from 0 to 12 GPa

Auteur(s) :

Hirel, Pierre [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Furstoss, Jean [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Carrez, Philippe [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207

Titre de la revue :

Physics and chemistry of minerals

Nom court de la revue :

Phys Chem Minerals

Numéro :

48

Éditeur :

Springer Science and Business Media LLC

Date de publication :

2021-11-11

ISSN :

1432-2021

Mot(s)-clé(s) en anglais :

Numerical simulation
Forsterite
Lattice defects

Discipline(s) HAL :

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

Résumé en anglais : [en]

Five different interatomic potentials designed for modelling forsterite Mg2SiO4 are compared to ab initio and experimental data. The set of tested properties include lattice constants, material density, elastic wave velocity, ...
Lire la suite >Five different interatomic potentials designed for modelling forsterite Mg2SiO4 are compared to ab initio and experimental data. The set of tested properties include lattice constants, material density, elastic wave velocity, elastic stiffness tensor, free surface energies, generalized stacking faults, neutral Frenkel and Schottky defects, in the pressure range 0-12 GPa relevant to the Earth’s upper mantle. We conclude that all interatomic potentials are reliable and applicable to the study of point defects. Stacking faults are correctly described by the THB1 potential, and qualitatively by the Pedone2006 potential. Other rigid-ion potentials give a poor account of stacking fault energies, and should not be used to model planar defects or dislocations. These results constitute a database on the transferability of rigid-ion potentials, and provide strong physical ground for simulating diffusion, dislocations, or grain boundaries.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Projet ANR :

ULNE

Établissement(s) :

Université de Lille
CNRS
INRA
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Plasticité

Date de dépôt :

2021-11-15T11:59:54Z
2021-11-19T08:29:19Z