Reorientation of a titanium–vacancy complex in a vanadium alloy

IF 1.2 4区材料科学 Q4 MATERIALS SCIENCE, MULTIDISCIPLINARY

Philosophical Magazine Letters Pub Date : 2021-07-14 DOI:10.1080/09500839.2021.1950933

Xiao-Tong Li, Xiaozhi Tang, Ya-Fang Guo

引用次数: 0

Abstract

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.

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钒合金中钛-空位配合物的重新取向

通过原子模拟研究了钒合金中存在晶界和不存在晶界时钛-空位配合物的重取向。结果表明，第二近邻配合物是重定向过程中常见的过渡态。原子组成对取向的活化能也有影响:∑3{111}GB的高势能原子对取向的活化能有显著影响，∑3{112}GB的高势能原子对取向的活化能影响较小。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Philosophical Magazine Letters 物理-物理：凝聚态物理

CiteScore

2.60

自引率

0.00%

发文量

审稿时长

2.7 months

期刊介绍： Philosophical Magazine Letters is the rapid communications part of the highly respected Philosophical Magazine, which was first published in 1798. Its Editors consider for publication short and timely contributions in the field of condensed matter describing original results, theories and concepts relating to the structure and properties of crystalline materials, ceramics, polymers, glasses, amorphous films, composites and soft matter. Articles emphasizing experimental, theoretical and modelling studies on solids, especially those that interpret behaviour on a microscopic, atomic or electronic scale, are particularly appropriate. Manuscripts are considered on the strict condition that they have been submitted only to Philosophical Magazine Letters , that they have not been published already, and that they are not under consideration for publication elsewhere.