Effect of impurities on elastic properties and grain boundary strength of vanadium:A first principles study

doi:10.1016/j.vacuum.2024.113252

IMR OpenIR

	Effect of impurities on elastic properties and grain boundary strength of vanadium:A first principles study
	Pan, Shilong 1,2; Wang, Yanhui 1,2,5; Zhang, Honglin 3,4; Song, Kun 1,2; Sun, Mingyue 3,4; Xu, Bin 3,4; Ma, Hui 3; Lv, Xuewei 1,2
通讯作者	Lv, Xuewei(lvxuewei@163.com)
	2024-07-01
发表期刊	VACUUM
ISSN	0042-207X
卷号	225 页码:11
摘要	During the processing of vanadium, the inevitable incorporation of impurities can exert a significant influence on the mechanical properties. In this work, the effects of common impurity elements (H, C, N, O, Al, Cr and Fe) on elastic properties and V & sum;3(111) grain boundary strength were studied by first-principles calculations. The results show that the H, C, N, O and Al elements can improve the deformation resistance but reduce the ductility of vanadium, whereas Fe exhibit the opposite effect. Electronic structure analysis provided a reasonable explanation for the observed changes in elastic properties. Then, first-principles-based tensile tests were carried out on vanadium grain boundary with impurities. The findings demonstrate that C enhances the tensile strength of vanadium grain boundary by improving the weakest bonds between adjacent V atoms. Conversely, the detrimental effect of O was attributed to the reduction of interaction between V atoms. This study contributes to a better knowledge of the potential positive and negative impacts of impurities on the mechanical properties of vanadium and provides valuable insights for future research in materials processing.
关键词	Elastic property Grain boundary strength Mechanical properties Vanadium First-principles calculations
资助者	Vanadium and titanium resource comprehensive utilization industry technology innovation strategic alliance project ; National Key Research and Development Program ; National Natural Science Foundation of China ; IMR Innovation Foundation ; LingChuang Research Project of China National Nuclear Corporation ; CNNC Science Fund for Talented Young Scholars and Youth Innovation Promotion Association, CAS
DOI	10.1016/j.vacuum.2024.113252
收录类别	SCI
语种	英语
资助项目	Vanadium and titanium resource comprehensive utilization industry technology innovation strategic alliance project[PGWX2021047] ; National Key Research and Development Program[2018YFA0702900] ; National Natural Science Foundation of China[52173305] ; National Natural Science Foundation of China[52101061] ; National Natural Science Foundation of China[52233017] ; National Natural Science Foundation of China[52203384] ; IMR Innovation Foundation[2022-PY12] ; LingChuang Research Project of China National Nuclear Corporation ; CNNC Science Fund for Talented Young Scholars and Youth Innovation Promotion Association, CAS
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Applied
WOS记录号	WOS:001237792000001
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/186696
专题	中国科学院金属研究所
通讯作者	Lv, Xuewei
作者单位	1.Chongqing Univ, Chongqing Key Lab Vanadium Titanium Met & New Mat, 174 Shazheng St, Chongqing 400044, Peoples R China 2.Chongqing Univ, Coll Mat Sci & Engn, 174 Shazheng St, Chongqing 400044, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Chinese Acad Sci, Key Lab Nucl Mat & Safety Assessment, Inst Met Res, Shenyang 110016, Peoples R China 5.Chongqing Mat Res Inst Co Ltd, Chongqing 400707, Peoples R China
推荐引用方式 GB/T 7714	Pan, Shilong,Wang, Yanhui,Zhang, Honglin,et al. Effect of impurities on elastic properties and grain boundary strength of vanadium:A first principles study[J]. VACUUM,2024,225:11.
APA	Pan, Shilong.,Wang, Yanhui.,Zhang, Honglin.,Song, Kun.,Sun, Mingyue.,...&Lv, Xuewei.(2024).Effect of impurities on elastic properties and grain boundary strength of vanadium:A first principles study.VACUUM,225,11.
MLA	Pan, Shilong,et al."Effect of impurities on elastic properties and grain boundary strength of vanadium:A first principles study".VACUUM 225(2024):11.