Numerical modelling of dislocations in MgSiO3 perovskite at 30GPa was presented. The dislocation core structures and properties were calculated via the Peierls– Nabarro model, using generalised stacking fault results as input. The generalised stacking faults were determined from first-principle calculations using VASP. The dislocation properties such as planar core spreading and Peierls stresses were determined for the slip systems: [100](010), [100](001), [010](100), [010](001), [001](100), [001](010), [001](110), [110](001) and [110](110) of the orthorhombic (Pbnm) perovskite structure.

First Principles Determination of Dislocation Properties of MgSiO3 Perovskite at 30GPa Based on the Peierls–Nabarro Model. D.Ferré, P.Carrez, P.Cordier: Physics of The Earth and Planetary Interiors, 2007, 163[1-4], 283-91

Figure 5

Diffusivity of Si in Mo5Si3