ABSTRACT

The reorientation of a titanium–vacancy complex in a vanadium alloy with and without the presence of a grain boundary (GB) is investigated by atomistic simulations. The results show that a second-nearest-neighbour complex is a common transition state during the reorientation. Also, the atomic composition of a GB may affect the activation energy for reorientations: atoms with a high potential energy at a ∑3{111} GB significantly affect the activation energy, while those at a ∑3{112} GB have a weaker effect.

中文翻译：

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钒合金中钛空位复合物的重新定向

摘要

通过原子模拟研究了存在和不存在晶界 (GB) 的钒合金中钛空位复合物的重新取向。结果表明，第二近邻复合体是重新定向过程中的常见过渡状态。此外，GB 的原子组成可能会影响重新定向的激活能：在 ∑3{111} GB 处具有高势能的原子显着影响激活能，而在 ∑3{112} GB 处的原子具有较弱的影响.