IMECH-IR  > 非线性力学国家重点实验室
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
2022-08-31
卷号24期号:34页码:20400-20408
ISSN1463-9076
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.

DOI10.1039/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
RpAuthorTang, Shuai
引用统计
被引频次:12[WOS]   [WOS记录]     [WOS相关记录]
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.
条目包含的文件 下载所有文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
Jp2022FA198.pdf(2433KB)期刊论文出版稿开放获取CC BY-NC-SA浏览 下载
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
Lanfanshu学术
Lanfanshu学术中相似的文章
[Tang, Shuai]的文章
[Li, Lin-xian]的文章
[Peng Q(彭庆)]的文章
百度学术
百度学术中相似的文章
[Tang, Shuai]的文章
[Li, Lin-xian]的文章
[Peng Q(彭庆)]的文章
必应学术
必应学术中相似的文章
[Tang, Shuai]的文章
[Li, Lin-xian]的文章
[Peng Q(彭庆)]的文章
相关权益政策
暂无数据
收藏/分享
文件名: Jp2022FA198.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 

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。