Atomistic simulation study of ⟨1 1 0⟩ dislocations in strontium titanate
Atomistic simulation study of ⟨1 1 0⟩ dislocations in strontium titanate
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DOI：
10.1016/j.actamat.2011.09.049
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发表时间：
2012-01-01
期刊：
影响因子：
9.4
通讯作者：
Elsaesser, C.
中科院分区：
文献类型：
--
作者：
Hirel, P.;Mrovec, M.;Elsaesser, C.
用原子模拟的方法研究了钛酸锶中滑动解离螺旋位错和边缘< 110 >{1 (1)/ bar0}位错的核心结构。结果表明，在这两种位错中，Sr、Ti和O亚晶格都遵循不同的弹性位移模式，并且部分位错具有扩展的核心结构。得到了实验结果范围内的解离距离，解决了反相边界能理论预测与实验预测之间长期存在的差异。在外加载荷下的位错研究揭示了螺杆位错和边缘位错的显著差异，这与实验观察一致。(C) 2011材料学报Elsevier Ltd.出版。版权所有。
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.