Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study |
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| Affiliation: | 1.ATF R&D, China Nuclear Power Technology Research Institute Co., Ltd, Shenzhen 518000, China;2.Shanghai Institute of Applied Physics, Division of Nuclear Materials and Engineering, Chinese Academy of Sciences, Shanghai 201800, China;3.Key Laboratory of Interfacial Physics and Technology, Chinese Academy of Sciences, Shanghai 201800, China;4.Department of Mechanical Engineering, University of Michigan, Ann Arbor, Michigan 48109, USA |
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| Abstract: | We investigated the effect of grain boundary structures on the trapping strength of HeN (N is the number of helium atoms) defects in the grain boundaries of nickel. The results suggest that the binding energy of an interstitial helium atom to the grain boundary plane is the strongest among all sites around the plane. The HeN defect is much more stable in nickel bulk than in the grain boundary plane. Besides, the binding energy of an interstitial helium atom to a vacancy is stronger than that to a grain boundary plane. The binding strength between the grain boundary and the HeN defect increases with the defect size. Moreover, the binding strength of the HeN defect to the Σ3(112)[110] grain boundary becomes much weaker than that to other grain boundaries as the defect size increases. |
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| Keywords: | molecular dynamics trapping strength helium defect grain boundary |
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