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- W2079487004 abstract "Ab initio calculations based on density functional theory have been performed to determine the properties of self-interstitial atoms (SIAs), vacancies, and single H and He atoms in hcp-Er. The results show that the most stable configuration for a SIA is a basal octahedral configuration, while the octahedral (O), basal split, and crowdion (C) interstitial configurations are less stable, followed by the split ⟨0001⟩ dumbbell and tetrahedral configurations. For both H and He defects, the formation energy of an interstitial atom is less than that of a substitutional atom in hcp-Er. Furthermore, the tetrahedral interstitial position is more stable than an octahedral position for both He and H interstitials. The hybridization of the He and H defects with Er atoms has been used to explain the relative stabilities of these defects in hcp-Er." @default.
- W2079487004 created "2016-06-24" @default.
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- W2079487004 date "2010-03-01" @default.
- W2079487004 modified "2023-09-30" @default.
- W2079487004 title "<i>Ab initio</i> study of intrinsic, H, and He point defects in hcp-Er" @default.
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- W2079487004 doi "https://doi.org/10.1063/1.3309834" @default.
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