Development of a pair potential for Ni–He

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 e...

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Bibliographic Details
Published in:Journal of nuclear materials 2016-04, Vol.472, p.105-109
Main Authors: Zhang, Wei, Wang, Chengbin, Gong, Hengfeng, Xu, Zijian, Ren, Cuilan, Dai, Jianxing, Huai, Ping, Zhu, Zhiyuan, Deng, Huiqiu, Hu, Wangyu
Format: Article
Language:English
Subjects:
Clusters
Fittings
Interstitials
Mathematical analysis
Migration
Nickel
Nuclear engineering
Stability
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Summary: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.
ISSN:0022-3115
1873-4820
DOI:10.1016/j.jnucmat.2015.12.033