Atomistic simulations of ½〈110〉 screw dislocation core in magnesium oxide

Abstract

AbstractAtomistic calculations of the ½〈110〉 screw dislocation core structure in MgO have been carried out showing the influence of high pressure (up to 100GPa) on the core spreading. Calculations rely on a periodic arrangement of dislocation quadrupoles. Comparison between first principles and pairwise potential simulations show a remarkable agreement. Our results confirm that the dislocation core evolves from a spreading in {110} (at low pressure) to a narrower configuration spread in {100} as pressure increases. The periodic dipole method enables us also to record the pressure induced core energy variations