Atomistic simulations of 1/2 < 110 > screw dislocation core in magnesium oxide

P Carrez and J Godet and P Cordier, COMPUTATIONAL MATERIALS SCIENCE, 103, 250-255 (2015).

DOI: 10.1016/j.commatsci.2014.10.019

Atomistic calculations of the 1/2 < 110 > screw dislocation core structure in MgO have been carried out showing the influence of high pressure (up to 100 GPa) 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. (C) 2014 The Authors. Published by Elsevier B.V.

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