First-principles study of vacancy-impurity (C, N, O) interactions in vanadium
文献类型：期刊论文
| 作者 | Pan,Shilong1,2,3; Zhang,Honglin1; Wang,Yanhui2,3; Yang,Ruizhe1,2; Xu,Bin1; Ma,Hui1; Lv,Xuewei2; Sun,Mingyue1 |
| 刊名 | Physica Scripta
 |
| 出版日期 | 2024-08-27 |
| 卷号 | 99期号:9 |
| 关键词 | first-principles calculations vanadium impurities vacancies interactions |
| ISSN号 | 0031-8949 |
| DOI | 10.1088/1402-4896/ad6fd9 |
| 通讯作者 | Sun,Mingyue() |
| 英文摘要 | Abstract Interstitial impurities of C, N, and O typically exist in V and its alloys, which have significant effects on the structure and properties of the materials due to their strong interaction with the vacancies. In this study, the structure and energy properties of vacancy-impurity complexes in V are comprehensively investigated by first principles calculations. The effects of impurity concentration and temperature on the concentration distribution of the complexes were studied using statistical methods. The results showed that the Vac n X 2 complexes exhibit a high sequential binding energy. There is an evident mutual attraction between the vacancy and the O atom, and it has a higher affinity than the C or N atom. The simple defect complexes of Vac 1 X 1–2 have always been the most abundant type of complex defect in V. The trapping effect of vacancy on C, N, and O atom is very significant at low temperatures rather than at high temperatures. This study would broaden the understanding of vacancy-impurity interactions in vanadium and provide new insights into the influence of C, N, and O on vacancy defect concentrations. |
| 语种 | 英语 |
| WOS记录号 | IOP:PS_99_9_095995 |
| 出版者 | IOP Publishing |
| 源URL |  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Sun,Mingyue |
| 作者单位 | 1.Key Laboratory of Nuclear Materials and Safety Assessment, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, People’s Republic of China 2.College of Materials Science and Engineering, Chongqing University, No. 174 Shazheng Street, Shapingba District, Chongqing, 400044 People’s Republic of China 3.Chongqing Material Research Institute Co., Ltd, Chongqing 400707, People’s Republic of China |
| 推荐引用方式 GB/T 7714 | Pan,Shilong,Zhang,Honglin,Wang,Yanhui,et al. First-principles study of vacancy-impurity (C, N, O) interactions in vanadium[J]. Physica Scripta,2024,99(9). |
| APA | Pan,Shilong.,Zhang,Honglin.,Wang,Yanhui.,Yang,Ruizhe.,Xu,Bin.,...&Sun,Mingyue.(2024).First-principles study of vacancy-impurity (C, N, O) interactions in vanadium.Physica Scripta,99(9). |
| MLA | Pan,Shilong,et al."First-principles study of vacancy-impurity (C, N, O) interactions in vanadium".Physica Scripta 99.9(2024). |
入库方式： OAI收割
来源：金属研究所
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