Diffusion Mechanisms in Bcc-Zr:A Molecular Dynamics Approach
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ABSTRACTBasing our calculations on a realistic N-body interatomic potential for Zr, we study the vacancy migration mechanism and determine the related diffusion coefficient in the bcc phase. The form of the potential energy along the nearest-neighborjump migration path is single-peaked. The vacancy jump rate determined by molecular dynamics simulations has a perfectly Arrhenian behavior and its activation energy is very close to the static value of the vacancy migration energy, both being very low (≈ 0.3 eV) . The diffusion coefficient is in very satisfactory agreement with experiments.
2019 ◽
Vol 97
(11)
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pp. 795-804
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2020 ◽
2019 ◽
Vol 165
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pp. 74-81
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