First-principles study of helium behavior in nickel with noble gas incorporation

作者: Liang-Xiang Liao , Xun Zhang , Cui-Lan Ren , Zheng-De Zhang , He-Fei Huang

DOI: 10.1063/1.5145016

关键词:

摘要: The behavior of helium in nickel with noble gas atom (helium, neon, argon, krypton, and xenon) incorporations is systematically studied by using the first-principles method. formation energies atoms increase atomic size from to xenon. All considered this work energetically prefer stay at substitutional sites when compared interstitial ones. variations among can be mainly attributed steric effects caused their incorporation. chemical binding between are further identified projected density states. shows a trapping effect on helium, also exhibit an approximately linear relation size. In addition, incorporation clustering studied. It that attract small clusters repel relatively larger results help understand influence fundamental such as stability, trapping, technologically important for study bubble nucleation under similar irradiation conditions.

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