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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
Source PublicationCOMPUTATIONAL MATERIALS SCIENCE
ISSN0927-0256
Volume128Pages:37-41
Subtype期刊论文
AbstractBy 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.
KeywordHydrogen Sp-elements Nickel-based Alloy First-principles Calculation
DOI10.1016/j.commatsci.2016.11.018
Indexed BySCI
Language英语
WOS IDWOS:000391022600006
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27246
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
GB/T 7714
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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