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First-principles insights into hydrogen trapping in interstitial-vacancy complexes in vanadium carbide

文献类型：期刊论文

作者Tang, Shuai4; Li, Lin-xian4; Peng, Qing3; Yan, Hai-le2; Cai, Ming-hui1,4; Li, Jian-ping4; Liu, Zhen-yu4; Wang, Guo-dong4
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
出版日期2022-08-31
卷号24期号:34页码:20400-20408
ISSN号1463-9076
DOI10.1039/d2cp02425j
通讯作者Tang, Shuai(tangshuai@ral.neu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要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.
WOS关键词MECHANICAL-PROPERTIES ; DEUTERIUM PERMEATION ; DIFFUSION BEHAVIOR ; GRAIN-BOUNDARIES ; SEGREGATION ; STABILITY ; CRYSTAL ; DEFECT
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]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000841874900001
资助机构NSFC ; LiYing Program of the Institute of Mechanics, Chinese Academy of Sciences ; Fundamental Research Funds for the Central Universities ; 111 Project
源URL[http://dspace.imech.ac.cn/handle/311007/89895]  
专题力学研究所_非线性力学国家重点实验室
通讯作者Tang, Shuai; Peng, Qing
作者单位1.Northeastern Univ, Key Lab Lightweight Struct Mat, Shenyang 110819, Liaoning, Peoples R China
2.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
4.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China
推荐引用方式
GB/T 7714		 Tang, Shuai,Li, Lin-xian,Peng, Qing,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.
APA Tang, Shuai.,Li, Lin-xian.,Peng, Qing.,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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来源：力学研究所

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