中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 力学研究所
  3. 中国科学院力学研究所
  4. 非线性力学国家重点实验室
First-principles study of hydrogen trapping and diffusion mechanisms in vanadium carbide with connecting carbon vacancies

文献类型：期刊论文

作者Li, Linxian7; Lan, Huifang7; Tang, Shuai7; Yan, Haile6; Tan, Fengliang5; vanderZwaag, Sybrand4; Peng Q(彭庆)1,2,3; Liu, Zhenyu7; Wang, Guodong7
刊名INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
出版日期2024-11-19
卷号91页码:611-617
关键词DFT calculation VC precipitates Hydrogen trap Hydrogen diffusion
ISSN号0360-3199
DOI10.1016/j.ijhydene.2024.10.150
通讯作者Tang, Shuai(tangshuai@ral.neu.edu.cn) ; Peng, Qing(pengqing@imech.ac.cn)
英文摘要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.
分类号一类
WOS关键词INDUCED DUCTILITY LOSS ; HIGH-STRENGTH ; EMBRITTLEMENT ; STEEL ; BEHAVIOR ; DESORPTION ; POINTS ; METALS ; V4C3 ; VC
资助项目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]
WOS研究方向Chemistry ; Electrochemistry ; Energy & Fuels
语种英语
WOS记录号WOS:001338781200001
资助机构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
其他责任者Tang, Shuai ; Peng, Qing
源URL[http://dspace.imech.ac.cn/handle/311007/97073]  
专题力学研究所_非线性力学国家重点实验室
作者单位1.Xinyan Semi Technol Co Ltd, Wuhan 430075, Peoples R China
2.Guangdong Aerosp Res Acad, Guangzhou 511458, Peoples R China;
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China;
4.Delft Univ Technol, Fac Aerosp Engn, Novel Aerosp Mat Grp, NL-2629 HS Delft, Netherlands;
5.Hunan Univ Humanities Sci & Technol, Sch Mat & Environm Engn, Loudi 417000, Peoples R China;
6.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China;
7.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China;
推荐引用方式
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.
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.

入库方式： OAI收割

来源：力学研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。