ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomistic simulation study of <110> dislocations in strontium titanate

P. Hirel, M. Mrovec, C. Elsässer.

Acta Materialia, 60, 329-338, (2012)

The core structures of glide-dissociated screw and edge <110> {110} dislocations in strontium titanate are investigated by means of atomistic simulations. It is shown that for both dislocations the Sr, Ti and O sublattices follow different patterns of elastic displacements and that the partial dislocations have extended core structures. Dissociation distances in the range of experimental results are obtained, and a long-standing discrepancy between theoretical and experimental predictions of the anti-phase boundary energy is resolved. Studies of dislocations under applied load reveal marked difference in mobilities of the screw and edge dislocations that are consistent with experimental observations.

DOI: 10.1016/j.actamat.2011.09.049
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