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• W2090816002 abstract "We report an atomistic study of energetics and configurations of He–He pair in vacancy of bcc transition metals (V, Nb, Ta, Cr, Mo, W, and Fe) using first-principles methods. The results show He-vacancy attractions in the group VB metals are 2–3 times weaker than those in Cr, Mo, W and Fe. The 〈111〉 dumbbell configuration for He–He pair in vacancy is the most stable except for V. Calculated formation energies of He–He pair in vacancy of group VB metals (3.2–3.95 eV) are systematically lower than those of group VIB and VIIIB metals (4.25–5.67 eV), while He–He distance for V metal is greater than other metals. He–metal repulsion is stronger than He–He due to longer He–metal distance in metal vacancy. Calculated densities of states provide a reasonable explanation for most stable configuration; thus the stability of He–He pairs depends strongly on the electronic structure of the host and insignificantly on its atomic size. Moreover, the group-specific trends of He–He and self-interstitial configurations are discussed." @default.
• W2090816002 created "2016-06-24" @default.
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• W2090816002 date "2014-03-01" @default.
• W2090816002 modified "2023-09-27" @default.
• W2090816002 title "Energetics and configurations of He–He pair in vacancy of transition metals" @default.
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• W2090816002 doi "https://doi.org/10.1016/j.nimb.2013.12.030" @default.
• W2090816002 hasPublicationYear "2014" @default.
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