| First-principles study of hydrogen trapping and diffusion mechanisms in vanadium carbide with connecting carbon vacancies | |
Li, Linxian1; Lan, Huifang1; Tang, Shuai1; Yan, Haile2; Tan, Fengliang3; vanderZwaag, Sybrand4; Peng Q(彭庆)5,6,7; Liu, Zhenyu1; Wang, Guodong1
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| Corresponding Author | Tang, Shuai([email protected]) ; Peng, Qing([email protected]) |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
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| 2024-11-19 | |
| Volume | 91Pages:611-617 |
| ISSN | 0360-3199 |
| Abstract | Understanding the trapping and diffusion mechanism of hydrogen in vanadium carbide (VC) precipitates is crucial for exploring the issue of hydrogen embrittlement in steel. Although there is widespread consensus that VC can trap hydrogen, the mechanism by which hydrogen diffuses into VC is still unclear. In this study, we used first-principles calculation methods to study the influence of different spacings of carbon vacancies on the trapping and diffusion of hydrogen in VC. The increase in the number of C vacancies makes it easier for vacancies to trap hydrogen, and hydrogen tend to fill up C vacancies. The diffusion of hydrogen into VC only occurs via neighboring C vacancies at a distance of 0.295 nm (connecting vacancies), leading to a diffusion barrier of 0.63-0.78 eV. This is consistent with experimental results and validates the experimental speculation that the diffusion of hydrogen in VC requires a connecting C vacancy grid. |
| Keyword | DFT calculation VC precipitates Hydrogen trap Hydrogen diffusion |
| DOI | 10.1016/j.ijhydene.2024.10.150 |
| Indexed By | SCI ; EI |
| Language | 英语 |
| WOS ID | WOS:001338781200001 |
| WOS Keyword | INDUCED DUCTILITY LOSS ; HIGH-STRENGTH ; EMBRITTLEMENT ; STEEL ; BEHAVIOR ; DESORPTION ; POINTS ; METALS ; V4C3 ; VC |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| Funding Project | National Nat-ural Science Foundation of China[52175293] ; National Nat-ural Science Foundation of China[51774083] ; National Natural Science Foundation of China[12272378] ; Open Research Fund of State Key Laboratory of Rolling and Automation, Northeastern University[2022RALKFKT006] ; Strategic Priority Research Program of Chinese Academy of Sciences[XDB0620103] ; High-level Innovation Research Institute Program of Guangdong Province[2020B0909010003] |
| Funding Organization | National Nat-ural Science Foundation of China ; National Natural Science Foundation of China ; Open Research Fund of State Key Laboratory of Rolling and Automation, Northeastern University ; Strategic Priority Research Program of Chinese Academy of Sciences ; High-level Innovation Research Institute Program of Guangdong Province |
| Classification | 一类 |
| Ranking | 1 |
| Contributor | Tang, Shuai ; Peng, Qing |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/97074 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 1.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China; 2.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China; 3.Hunan Univ Humanities Sci & Technol, Sch Mat & Environm Engn, Loudi 417000, Peoples R China; 4.Delft Univ Technol, Fac Aerosp Engn, Novel Aerosp Mat Grp, NL-2629 HS Delft, Netherlands; 5.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China; 6.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China; 7.Xinyan Semi Technol Co Ltd, Wuhan 430075, Peoples R China |
| Recommended Citation GB/T 7714 | Li, Linxian,Lan, Huifang,Tang, Shuai,et al. First-principles study of hydrogen trapping and diffusion mechanisms in vanadium carbide with connecting carbon vacancies[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2024,91:611-617.Rp_Au:Tang, Shuai, Peng, Qing |
| APA | Li, Linxian.,Lan, Huifang.,Tang, Shuai.,Yan, Haile.,Tan, Fengliang.,...&Wang, Guodong.(2024).First-principles study of hydrogen trapping and diffusion mechanisms in vanadium carbide with connecting carbon vacancies.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,91,611-617. |
| MLA | Li, Linxian,et al."First-principles study of hydrogen trapping and diffusion mechanisms in vanadium carbide with connecting carbon vacancies".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 91(2024):611-617. |
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