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Atomistic simulation study of 110 dislocations in strontium titanate

: Hirel, P.; Mrovec, M.; Elsässer, C.


Acta Materialia 60 (2012), No.1, pp.329-338
ISSN: 1359-6454
Deutsche Forschungsgemeinschaft DFG
MR 22/4-2
Bundesministerium für Bildung und Forschung BMBF
Journal Article
Fraunhofer IWM ()

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.