Peierls–Nabarro modelling of dislocations in MgO from ambient pressure to 100 GPa

We present in this study modelling of dislocation core properties in MgO as a function of pressure from ambient conditions to 100 GPa. The calculations are based on the Peierls–Nabarro model and we use first-principles calculations of the generalized stacking fault as input parameters. Our results confirm that {1 1 0} is the dominant slip system in MgO at ambient pressure and is easier than {1 0 0} as the pressure increases. Nevertheless, the {1 1 0} slip hardens with increasing pressure leading to a decrease in the difference in the Peierls stresses between {1 1 0} and {1 0 0}.