Title :

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

Author(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

Journal title :

Physics and chemistry of minerals

Abbreviated title :

Phys Chem Minerals

Volume number :

48

Publisher :

Springer Science and Business Media LLC

Publication date :

2021-11-11

ISSN :

1432-2021

English keyword(s) :

Numerical simulation
Forsterite
Lattice defects

HAL domain(s) :

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

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

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

ULNE

Administrative institution(s) :

Université de Lille
CNRS
INRA
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Plasticité

Submission date :

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