First-principles study of vacancy-impurity (C, N, O) interactions in vanadium

doi:10.1088/1402-4896/ad6fd9

IMR OpenIR

	First-principles study of vacancy-impurity (C, N, O) interactions in vanadium
	Pan,Shilong 1,2,3; Zhang,Honglin 1; Wang,Yanhui 2,3; Yang,Ruizhe 1,2; Xu,Bin 1; Ma,Hui 1; Lv,Xuewei 2; Sun,Mingyue 1
通讯作者	Sun,Mingyue()
	2024-08-27
发表期刊	Physica Scripta
ISSN	0031-8949
卷号	99 期号:9
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.
关键词	first-principles calculations vanadium impurities vacancies interactions
DOI	10.1088/1402-4896/ad6fd9
语种	英语
WOS记录号	IOP:ps_99_9_095995
出版者	IOP Publishing
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/180044
专题	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).