Journal
ACTA MATERIALIA
Volume 60, Issue 1, Pages 329-338Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2011.09.049
Keywords
Simulation; Dislocation; Crystalline oxides; Perovskites
Funding
- German Research Foundation (DFG) [MR 22/4-2]
- German Ministry for Education and Research (BMBF) [03X0510]
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The core structures of glide-dissociated screw and edge < 110 >{1 (1) over bar0} 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. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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