Structures and energies of twist grain boundaries in Mg2SiO4 forsterite

Furstoss, Jean; Hirel, Pierre; Carrez, Philippe; Gouriet, Karine; Meko-Fotso, Victoire; Cordier, Patrick

Document type :

Article dans une revue scientifique: Article original

DOI :

10.1016/j.commatsci.2023.112768

Permalink :

http://hdl.handle.net/20.500.12210/97139

Title :

Structures and energies of twist grain boundaries in Mg2SiO4 forsterite

Author(s) :

Furstoss, Jean [Auteur]

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

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

Unité Matériaux et Transformations (UMET) - UMR 8207
Gouriet, Karine [Auteur]

Unité Matériaux et Transformations (UMET) - UMR 8207
Meko-Fotso, Victoire [Auteur]
Cordier, Patrick [Auteur]

Unité Matériaux et Transformations (UMET) - UMR 8207

Journal title :

Computational Materials Science

Volume number :

233

Pages :

112768

Publisher :

Elsevier BV

Publication date :

2024-01

ISSN :

0927-0256

HAL domain(s) :

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

English abstract : [en]

In this work, we investigate twist grain boundary (GB) energies and structures in Mg2SiO4 forsterite using atomistic simulations. We first present a new bond orientational order parameter allowing to highlight disordered ...
Show more >In this work, we investigate twist grain boundary (GB) energies and structures in Mg2SiO4 forsterite using atomistic simulations. We first present a new bond orientational order parameter allowing to highlight disordered regions in this low-symmetry crystal for which classical visualization tools are ineffective. Then we examine three GB planes, (010), (120) and (001), corresponding to the most favorable free surfaces of this crystal. We show that twist GB follow the same energy ordering as corresponding free surfaces. In addition, except for some misorientation angles and for the (120) GB plane, GB energies and structures are quite insensitive to microscopic translational degrees of freedom. The dislocation composition of low-angle twist GB can be related to ��-surfaces in the corresponding planes, and are in good agreement with first-principle calculations. It is also shown that the dislocation core structures in low angle twist GB can strongly differ from the ones of intracrystalline dislocations.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

ANR Project :

ULNE

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Plasticité

Submission date :

2024-01-03T14:56:00Z
2024-01-17T15:36:59Z

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Version	Link	Modification date
2	20.500.12210/97139*	2024-01-17T15:32:30Z
1	20.500.12210/97139.1	2024-01-03T14:56:00Z

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