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- W1971390147 abstract "Abstract The tight-binding bond model is applied to the quantum-mechanical study of the first, second and third neighbour divacancies in bcc transition metals, Nb and Mo. Induced changes in the strengths of metal-metal bonds due to the divacancies are described: the major changes are a marked strengthening of the bonds connecting nearest neighbour atoms of the vacant site of its fifth neighbours along the diagonal directions and a lesser strengthening of the bonds in the vicinity of the two vacant sites. Defect forces obtained are characteristic to each divacancy configuration. These results show the importance of the effect of the bond charge redistribution induced by the divacancies, which is not accounted for by the usual phenomenological models. Formation energies of the unrelaxed divacancies are calculated and compared for the three configurations, indicating that the first neighbour divacancy is the most stable configuration." @default.
- W1971390147 created "2016-06-24" @default.
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- W1971390147 date "1988-03-01" @default.
- W1971390147 modified "2023-09-27" @default.
- W1971390147 title "Bond energies and defect forces around divacancies in bcc transition metals" @default.
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- W1971390147 doi "https://doi.org/10.1016/0378-4363(88)90211-2" @default.
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