Dislocation modelling in Mg2SiO4 forsterite: an atomic-scale study based on the THB1 potential

Knowledge of the deformation mechanisms of (Mg,Fe)2SiO4 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.