CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel
Liu, WG; Qian, Y; Zhang, DX; Liu, W; Han, H; Liu, WG (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
2015
Source PublicationJOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
Volume465Pages:254—259
Subtype期刊文献
AbstractKnowledge of the behavior of hydrogen (H) in Ni-based alloy is essential for the prediction of Tritium behavior in Molten Salt Reactor. First-principles calculations were performed to investigate the interaction between H and 3d transition metal (TM) alloying atom in Ni-based alloy. H prefers the octahedral interstitial site to the tetrahedral interstitial site energetically. Most of the 3d TM elements (except Zn) attract H. The attraction to H in the Ni-TM-H system can be mainly attributed to the differences in electronegativity. With the large electronegativity, H and Ni gain electrons from the other TM elements, resulting in the enhanced Ni H bonds which are the source of the attraction to H in the Ni-TM-H system. The obviously covalent-like Cr-H and Co-H bindings are also beneficial to the attraction to H. On the other hand, the repulsion to H in the Ni-Zn-H system is due to the stable electronic configuration of Zn. We mainly utilize the results calculated in 32-atom supercell which corresponds to the case of a relatively high concentration of hydrogen. Our results are in good agreement with the experimental ones. (C) 2015 Elsevier B.V. All rights reserved.
KeywordGrain-boundary Embrittlement Exchange Metals
Indexed BySCI
Language英语
WOS IDWOS:000364890300033
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/24929
Collection中科院上海应用物理研究所2011-2018年
Corresponding AuthorLiu, WG (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
Recommended Citation
GB/T 7714
Liu, WG,Qian, Y,Zhang, DX,et al. First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel[J]. JOURNAL OF NUCLEAR MATERIALS,2015,465:254—259.
APA Liu, WG,Qian, Y,Zhang, DX,Liu, W,Han, H,&Liu, WG .(2015).First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel.JOURNAL OF NUCLEAR MATERIALS,465,254—259.
MLA Liu, WG,et al."First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel".JOURNAL OF NUCLEAR MATERIALS 465(2015):254—259.
Files in This Item: Download All
File Name/Size DocType Version Access License
First-principles cal(2636KB)期刊论文作者接受稿开放获取CC BY-NC-SAView Download
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Liu, WG]'s Articles
[Qian, Y]'s Articles
[Zhang, DX]'s Articles
Baidu academic
Similar articles in Baidu academic
[Liu, WG]'s Articles
[Qian, Y]'s Articles
[Zhang, DX]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Liu, WG]'s Articles
[Qian, Y]'s Articles
[Zhang, DX]'s Articles
Terms of Use
No data!
Social Bookmark/Share
File name: First-principles calculations of the interaction between hydrogen and 3d alloying atom in nickel.pdf
Format: Adobe PDF
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.