Assessment of the CSL and SU models for bcc-Fe grain boundaries
Assessment of the CSL and SU models for bcc-Fe grain boundaries
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bcc-Fe 晶界的 CSL 和 SU 模型评估
DOI：
10.1016/j.commatsci.2016.05.009
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发表时间：
2016
影响因子：
3.3
通讯作者：
Jiangxu Li
中科院分区：
文献类型：
--
作者：
Jian Xu;Yong Jiang;Litong Yang;Jiangxu Li
本文对bcc-Fe中一组具有代表性的低R(R611)对称倾斜晶界进行了系统的第一性原理研究。用重合格点(CSL)模型和结构单元(SU)模型构造了晶界结构。对两种模型之间的关系和适用性进行了计算。结果表明，在一些GBs上，CSL和.SU模型可能产生不同的原子结构。在这些情况下，它们的结构只有一个不同。空位，而SU模型总是预测比CSL低得多的GB形成能。对GB空位形成的进一步计算表明，SU模型更适合于描述低R体心立方GBs。
We present a systematic first principles investigation on a group of representative low-R (R 6 11) symmetric.tilt grain boundaries in bcc-Fe. The grain boundary (GB) structures were constructed using both.the coincident site lattice (CSL) and structural unit (SU) models. Calculations are performed to address.the relation and applicability of the two models. Results suggest that on some of the GBs, the CSL and.SU models may yield different atomistic structures. In these cases, their structures differ only by one.vacancy, and the SU model always predicts a much lower GB formation energy than the CSL does..Further calculations on GB vacancy formation suggest that the SU model is more appropriate for describing.the low-R bcc GBs.