First principles determination of dislocations properties of MgSiO3 perovskite at 30 GPa based on the Peierls–Nabarro model

We present here a numerical modelling of dislocations in MgSiO3 perovskite at 30 GPa. The dislocation core structures and properties are calculated through the Peierls–Nabarro model using generalised stacking fault (GSF) results as an input. The GSF are determined from first-principle calculations using VASP. The dislocation properties such as planar core spreading and Peierls stresses are determined for the following slip systems: [1 0 0](0 1 0), [1 0 0](0 0 1), [0 1 0](1 0 0), [0 1 0](0 0 1), [0 0 1](1 0 0), [0 0 1](0 1 0), [ 0   0   1 ] ( 1 ¯   1   0 ) , [ 1 ¯   1   0 ] ( 0   0   1 ) and [ 1   1   0 ] ( 1 ¯   1   0 ) of the orthorhombic (Pbnm) perovskite structure.