Development of a pair potential for Ni-He

W Zhang and CB Wang and HF Gong and ZJ Xu and CL Ren and JX Dai and P Huai and ZY Zhu and HQ Deng and WY Hu, JOURNAL OF NUCLEAR MATERIALS, 472, 105-109 (2016).

DOI: 10.1016/j.jnucmat.2015.12.033

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.

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