Development of a pair potential for Ni-He
Zhang, W; Wang, CB; Gong, HF; Xu, ZJ; Ren, CL; Dai, JX; Huai, P; Zhu, ZY; Deng, HQ; Hu, WY; Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
2016
发表期刊JOURNAL OF NUCLEAR MATERIALS
ISSN0022-3115
卷号472期号:-页码:105—109
文章类型期刊文献
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.
关键词Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Fe-he Helium Metals Nickel Iron Simulations Transition
DOI10.1016/j.jnucmat.2015.12.033
收录类别SCI
语种英语
WOS记录号WOS:000373489700014
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/25681
专题中科院上海应用物理研究所2011-2018年
通讯作者Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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Zhang, W,Wang, CB,Gong, HF,et al. Development of a pair potential for Ni-He[J]. JOURNAL OF NUCLEAR MATERIALS,2016,472(-):105—109.
APA Zhang, W.,Wang, CB.,Gong, HF.,Xu, ZJ.,Ren, CL.,...&Zhang, W .(2016).Development of a pair potential for Ni-He.JOURNAL OF NUCLEAR MATERIALS,472(-),105—109.
MLA Zhang, W,et al."Development of a pair potential for Ni-He".JOURNAL OF NUCLEAR MATERIALS 472.-(2016):105—109.
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