Hydrogen Transportation Behaviour of V-Ni Solid Solution: A First-Principles Investigation
作者:Qin, JY (Qin, Jiayao)[ 1,2 ] ; Liu, ZG (Liu, Zhigao)[ 1 ] ; Zhao, W (Zhao, Wei)[ 2 ] ; Wang, DAH (Wang, Dianhui)[ 1 ] ; Zhang, YL (Zhang, Yanli)[ 1 ] ; Zhong, Y (Zhong, Yan)[ 1 ] ; Zhang, XH (Zhang, Xiaohui)[ 3 ] ; Wang, ZM (Wang, Zhongmin)[ 1,3 ] ; Hu, CH (Hu, Chaohao)[ 1 ] ; Liu, JW (Liu, Jiangwen)[ 2 ]
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MATERIALS
卷: 14 期: 10
文献号: 2603
DOI: 10.3390/ma14102603
出版年: MAY 2021
文献类型:Article
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摘要
Hydrogen embrittlement causes deterioration of materials used in metal-hydrogen systems. Alloying is a good option for overcoming this issue. In the present work, first-principles calculations were performed to systematically study the effects of adding Ni on the stability, dissolution, trapping, and diffusion behaviour of interstitial/vacancy H atoms of pure V. The results of lattice dynamics and solution energy analyses showed that the V-Ni solid solutions are dynamically and thermodynamically stable, and adding Ni to pure V can reduce the structural stability of various VHx phases and enhance their resistance to H embrittlement. H atoms preferentially occupy the characteristic tetrahedral interstitial site (TIS) and the octahedral interstitial site (OIS), which are composed by different metal atoms, and rapidly diffuse along both the energetically favourable TIS -> TIS and OIS -> OIS paths. The trapping energy of monovacancy H atoms revealed that Ni addition could help minimise the H trapping ability of the vacancies and suppress the retention of H in V. Monovacancy defects block the diffusion of H atoms more than the interstitials, as determined from the calculated H-diffusion barrier energy data, whereas Ni doping contributes negligibly toward improving the H-diffusion coefficient.
关键词
作者关键词:V-Ni solid solution; hydrogen trapping; H-diffusion properties; tetrahedral interstitial site; first-principles calculations
KeyWords Plus:PERMEATION CHARACTERISTICS; VACANCY COMPLEXES; ALLOY MEMBRANES; VANADIUM; STORAGE; ENERGY; STABILITY; HE
作者信息
通讯作者地址:
Guilin University of Electronic Technology Guilin Univ Elect Technol, Sch Mat Sci & Engn, Guangxi Key Lab Informat Mat, Guilin 541004, Peoples R China.
South China University of Technology South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China.
Hezhou Univ, Coll Mat & Chem Engn, Hezhou 542899, Peoples R China.
通讯作者地址: Wang, ZM; Hu, CH (通讯作者)
显示更多 Guilin Univ Elect Technol, Sch Mat Sci & Engn, Guangxi Key Lab Informat Mat, Guilin 541004, Peoples R China.
通讯作者地址: Liu, JW (通讯作者)
显示更多 South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China.
通讯作者地址: Wang, ZM (通讯作者)
Hezhou Univ, Coll Mat & Chem Engn, Hezhou 542899, Peoples R China.
地址:
显示更多 [ 1 ] Guilin Univ Elect Technol, Sch Mat Sci & Engn, Guangxi Key Lab Informat Mat, Guilin 541004, Peoples R China
显示更多 [ 2 ] South China Univ Technol, Sch Mat Sci & Engn, Key Lab Adv Energy Storage Mat Guangdong Prov, Guangzhou 510640, Peoples R China
[ 3 ] Hezhou Univ, Coll Mat & Chem Engn, Hezhou 542899, Peoples R China
电子邮件地址:qjyhsm2012@163.com; liuzhigao0502@163.com; zhaowei_scut@163.com; dhwang@guet.edu.cn; zhangyanli@guet.edu.cn; yanzhong@guet.edu.cn; zxhui017@163.com; zmwang@guet.edu.cn; chaohao.hu@guet.edu.cn; mejwliu@scut.edu.cn
基金资助致谢
基金资助机构显示详情 授权号
National Natural Science Foundation of China (NSFC)
51961010
52061006
51871098
National Natural Science Foundation of Guangxi Province
2020GXNSFAA159122
Guangxi Science and Technology Project
GuiKeAB182810103
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出版商
MDPI, ST ALBAN-ANLAGE 66, CH-4052 BASEL, SWITZERLAND
类别 / 分类
研究方向:Chemistry; Materials Science; Metallurgy & Metallurgical Engineering; Physics
Web of Science 类别:Chemistry, Physical; Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering; Physics, Applied; Physics, Condensed Matter