{"title":"Reorientation of a titanium–vacancy complex in a vanadium alloy","authors":"Xiao-Tong Li, Xiaozhi Tang, Ya-Fang Guo","doi":"10.1080/09500839.2021.1950933","DOIUrl":null,"url":null,"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.","PeriodicalId":19860,"journal":{"name":"Philosophical Magazine Letters","volume":"101 1","pages":"390 - 398"},"PeriodicalIF":1.2000,"publicationDate":"2021-07-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1080/09500839.2021.1950933","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Philosophical Magazine Letters","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1080/09500839.2021.1950933","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"MATERIALS SCIENCE, MULTIDISCIPLINARY","Score":null,"Total":0}
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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.
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.
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