The nature and motion of deformation-induced dislocations in SrTiO3: Insights from atomistic simulations

AJ Klomp and L Porz and K Albe, ACTA MATERIALIA, 242, 118404 (2023).

DOI: 10.1016/j.actamat.2022.118404

The nature of mechanically induced dislocations in SrTiO3 at low temperatures has been a disputed mat-ter for a long time. Here we provide a systematic overview of the existing knowledge on dislocations in stoichiometric SrTiO3 complemented by computational models of several of the proposed dislocation types. Based on atomistic simulations we reveal their structure and mobility and put our focus on the splitting into partial dislocations, because this mechanism is held responsible for the good dislocation mobility in strontium titanate. Our results reveal that dislocations with a 1 1 over line 0 glide plane (types A , B, and C) show easy glide behavior due to their glide dissociated configuration. The motion of dislocations on 001 glide planes (type E), however, is prohibited due to high Peierls barriers, as is the case for the 1 1 over line 2 over line glide plane (type D). For dislocations with (partial) edge character the dissociation into partials is shown to be very sensitive to the charge state of the dislocation core. Since, in turn, dislocation mobility is strongly related to the dissociation of dislocations, the macroscopic ductility may in some cases have a direct relation to the charge at the dislocation core.(c) 2022 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

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