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
发表期刊JOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
卷号465页码:254—259
文章类型期刊文献
摘要Knowledge 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.
关键词Grain-boundary Embrittlement Exchange Metals
收录类别SCI
语种英语
WOS记录号WOS:000364890300033
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/24929
专题中科院上海应用物理研究所2011-2018年
通讯作者Liu, WG (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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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.
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