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题名:
A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloys
作者: Liu, WG; Qian, Y; Zhang, DX; Zeng, YS; Han, XB; Chu, XX; Yin, HQ; Yang, G; Wang, GH; Wu, SW; Liu, W
刊名: COMPUTATIONAL MATERIALS SCIENCE
出版日期: 2017
卷号: 128, 页码:37-41
关键词: Hydrogen ; Sp-elements ; Nickel-based alloy ; First-principles calculation
DOI: 10.1016/j.commatsci.2016.11.018
文章类型: 期刊论文
英文摘要: 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.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000391022600006
ISSN号: 0927-0256
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27246
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
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,2017-01-01,128:37-41.
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