Open AccessDislocation modelling in Mg2SiO4forsterite: an atomic-scale study based on the THB1 potential
Author(s) -
S. Mahendran,
Philippe Carrez,
Sébastien Groh,
Patrick Cordier
Publication year - 2017
Publication title -
modelling and simulation in materials science and engineering
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.687
H-Index - 82
eISSN - 1361-651X
pISSN - 0965-0393
DOI - 10.1088/1361-651x/aa6efa
Subject(s) - forsterite , materials science , dislocation , atomic units , anisotropy , dislocation creep , slip (aerodynamics) , computation , olivine , planar , condensed matter physics , mantle (geology) , crystallography , thermodynamics , mineralogy , composite material , geology , physics , optics , geophysics , computer science , chemistry , computer graphics (images) , algorithm , quantum mechanics
Knowledge of the deformation mechanisms of (Mg,Fe)(2)SiO4 olivine is important for the understanding of flow and seismic anisotropy in the Earth's upper mantle. We report here a numerical modelling at the atomic scale of dislocation structures and slip system properties in Mg2SiO4 forsterite. Our study focuses on screw dislocations of [100] and [001] Burgers vectors. Computations are performed using the so-called THB1 empirical potential set for Mg2SiO4. Results of dislocation core structures highlight the primary importance of the (010) plane for [100] slip dislocations. For [001] dislocations, we confirm the occurrence of a stable narrow core that evolves into transient planar configurations to glide in (100) and (010). Such configurations suggest a locking-unlocking mechanism
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