Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7958581 | Computational Materials Science | 2016 | 8 Pages |
Abstract
For some BCC STGBs, such as the Σ3{1 1 2}ã1 1 0ã, Σ3{1 1 1}ã1 1 0ã, and Σ5{3 1 0}ã1 0 0ã GB, the CSL and SU models yield the exactly same GB structure, while for other BCC STGBs, such as the Σ5{2 1 0}ã1 0 0ã, Σ9{1 1 4}ã1 1 0ã, and Σ11{3 3 2}ã1 1 0ã GB, the two models yield different structures, which however differ only by one vacancy. The above figure shows that a vacancy-containing CSL-model Σ5{2 1 0}ã1 0 0ã GB (Fig. (f)) fully relaxes to the SU-model counterpart (Fig. (e)). In this case, the SU model always predicts a much lower GB formation energy than the CSL model does.91
Keywords
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Jian Xu, Yong Jiang, Litong Yang, Jiangxu Li,