Peierls-Nabarro model for dislocations in MgSiO3 post-perovskite calculated at 120 GPa from first principles
Résumé
We present here the first numerical modelling of dislocations in MgSiO3 post-perovskite at 120 GPa. The dislocation core structures and properties are calculated through the Peierls-Nabarro model using the Generalized Stacking Fault (GSF) results as a starting model. The GSF are determined from first-principle calculations using the VASP code. The dislocation properties such as planar core spreading and Peierls stresses are determined for the following slip systems: [100](010), [100](001), [100](011), [001](010), [001](110), [001](100), [010](100), [010](001), ½[110](001) and ½[110]( ). Our results confirm that the MgSiO3 post-perovskite is a very anisotropic phase with a plasticity dominated by dislocation glide in the (010) plane
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