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CAS OpenIR  > 中科院上海应用物理研究所2011-2017年  > 期刊论文
题名:
Development of a pair potential for Ni-He
作者: Zhang, W; Wang, CB; Gong, HF; Xu, ZJ; Ren, CL; Dai, JX; Huai, P; Zhu, ZY; Deng, HQ; Hu, WY
刊名: JOURNAL OF NUCLEAR MATERIALS
出版日期: 2016
卷号: 472, 期号:-, 页码:105—109
关键词: INITIO MOLECULAR-DYNAMICS ; TOTAL-ENERGY CALCULATIONS ; WAVE BASIS-SET ; FE-HE ; HELIUM ; METALS ; NICKEL ; IRON ; SIMULATIONS ; TRANSITION
DOI: 10.1016/j.jnucmat.2015.12.033
通讯作者: Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
文章类型: 期刊文献
英文摘要: An interatomic potential for helium in bulk nickel was developed by fitting first-principles calculation results. This two-body Ni-He potential can give a good description of relative stability and migration of interstitial and substitutional He defects in bulk nickel. The zero-temperature binding energies of additional He to existing He-vacancy clusters and interstitial He clusters were studied and found in agreement with first-principles calculations. (C) 2016 Elsevier B.V. All rights reserved.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000373489700014
ISSN号: 0022-3115
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/25681
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:
Zhang, W,Wang, CB,Gong, HF,et al. Development of a pair potential for Ni-He[J]. JOURNAL OF NUCLEAR MATERIALS,2016-01-01,472(-):105—109.
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