First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide | |
Tang, Shuai1; Li, Lin-xian1; Peng Q(彭庆)2; Yan, Hai-le3; Cai, Ming-hui1,4; Li, Jian-ping1; Liu, Zhen-yu1; Wang, Guo-dong1![]() | |
发表期刊 | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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2022-08-31 | |
卷号 | 24期号:34页码:20400-20408 |
ISSN | 1463-9076 |
摘要 | Hydrogen trapping is a key factor in designing advanced vanadium alloys and steels, where the influence of carbon vacancies is still elusive. Herein we have investigated the effect of carbon vacancies on the hydrogen trapping of defect-complexes in vanadium carbide using first-principles calculations. When a carbon vacancy is present, the second nearest neighboring trigonal interstitial is a stable hydrogen trapping site. A C vacancy enhances the hydrogen trapping ability by reducing the chemical and mechanical effects on H atom solution energy. Electronic structure analysis shows that C vacancies increase the charge density and the Bader atomic volume, leading to a lower H atom solution energy. The strength of the V-H bond is predominant in determining the hydrogen trapping ability in the presence of a C vacancy, in contrast to that of a C-H bond when the C vacancy is absent. |
DOI | 10.1039/d2cp02425j |
收录类别 | SCI ; EI |
语种 | 英语 |
WOS记录号 | WOS:000841874900001 |
关键词[WOS] | MECHANICAL-PROPERTIES ; DEUTERIUM PERMEATION ; DIFFUSION BEHAVIOR ; GRAIN-BOUNDARIES ; SEGREGATION ; STABILITY ; CRYSTAL ; DEFECT |
WOS研究方向 | Chemistry ; Physics |
WOS类目 | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
资助项目 | NSFC[52175293] ; NSFC[51774083] ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences[E1Z1011001] ; Fundamental Research Funds for the Central Universities[N2007002] ; Fundamental Research Funds for the Central Universities[N2007011] ; 111 Project[B20029] |
项目资助者 | NSFC ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; Fundamental Research Funds for the Central Universities ; 111 Project |
论文分区 | 二类/Q1 |
力学所作者排名 | 1 |
RpAuthor | Tang, Shuai |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | http://dspace.imech.ac.cn/handle/311007/89896 |
专题 | 非线性力学国家重点实验室 |
作者单位 | 1.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China; 2.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 3.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China; 4.Northeastern Univ, Key Lab Lightweight Struct Mat, Shenyang 110819, Liaoning, Peoples R China |
推荐引用方式 GB/T 7714 | Tang, Shuai,Li, Lin-xian,Peng Q,et al. First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2022,24,34,:20400-20408.Rp_Au:Tang, Shuai |
APA | Tang, Shuai.,Li, Lin-xian.,Peng Q.,Yan, Hai-le.,Cai, Ming-hui.,...&Wang, Guo-dong.(2022).First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,24(34),20400-20408. |
MLA | Tang, Shuai,et al."First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 24.34(2022):20400-20408. |
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