A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloys
Liu, WG; Qian, Y; Zhang, DX; Zeng, YS; Han, XB; Chu, XX; Yin, HQ; Yang, G; Wang, GH; Wu, SW; Liu, W
2017
发表期刊COMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
卷号128页码:37-41
文章类型期刊论文
摘要By using first-principles calculations, we present a theoretical study of the interactions between hydrogen (H) and sp-elements from the 3rd, 4th and 5th period (Al, Si, P, S, Ga, Ge, As, Se, In, Sn, Sb and Te) in nickel- based alloy. The interactions between H and sp-atom are evaluated by the calculated interaction energy. Judged by the interaction energy, H is repelled by all these elements (except S) in nickel- based alloy. The atomic and electronic structures are analyzed. Especially, the interaction energy is found to be closely related with the electronic structure and electronegativity. The larger the electronegativity of the sp-elements, the weaker the H-sp bond. The weaker H-sp bond results in the more positive interaction energy and the repulsion to H. Particularly, for the cases of S and Se, the long H-S and H-Se distances can largely relieve the strain effect induced by the insertion of the H atom, thus decrease the repulsion to H. The interaction energy for S is even reduced to a negative value, which means that H is attracted in the N-S-H system. Our work presents a fundamental understanding of the effects of the sp-elements on H in nickel- based alloys systematically. (C) 2016 Elsevier B.V. All rights reserved.
关键词Hydrogen Sp-elements Nickel-based Alloy First-principles Calculation
DOI10.1016/j.commatsci.2016.11.018
收录类别SCI
语种英语
WOS记录号WOS:000391022600006
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27246
专题中科院上海应用物理研究所2011-2018年
推荐引用方式
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Liu, WG,Qian, Y,Zhang, DX,et al. A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloys[J]. COMPUTATIONAL MATERIALS SCIENCE,2017,128:37-41.
APA Liu, WG.,Qian, Y.,Zhang, DX.,Zeng, YS.,Han, XB.,...&Liu, W.(2017).A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloys.COMPUTATIONAL MATERIALS SCIENCE,128,37-41.
MLA Liu, WG,et al."A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloys".COMPUTATIONAL MATERIALS SCIENCE 128(2017):37-41.
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