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- W1976231381 abstract "Atomic-scale computer simulations, both molecular dynamics (MD) and the nudged-elastic band methods, have been applied to investigate long-range migration of point defects in cubic SiC (3C-SiC) over the temperature range from $0.36{T}_{mathrm{m}}phantom{rule{0.2em}{0ex}}$ to $0.95{T}_{mathrm{m}}$ (melting temperature). The point defect diffusivities, activation energies, and defect correlation factors have been obtained. Stable C split interstitials can migrate via the first- or second-nearest-neighbor sites, but the relative probability for the latter mechanism is very low. Si interstitials migrate directly from one tetrahedral position to another neighboring equivalent position by a kick-in/kick-out process via a split-interstitial configuration. Both C and Si vacancies jump to one of their equivalent sites through a direct migration mechanism. The migration barriers obtained for C and Si interstitials are consistent with the activation energies observed experimentally for two distinct recovery stages in irradiated SiC. Also, energy barriers for C interstitial and vacancy diffusion are in reasonable agreement with ab initio data." @default.
- W1976231381 created "2016-06-24" @default.
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- W1976231381 date "2004-06-25" @default.
- W1976231381 modified "2023-09-26" @default.
- W1976231381 title "Atomistic study of intrinsic defect migration in 3C-SiC" @default.
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- W1976231381 doi "https://doi.org/10.1103/physrevb.69.245205" @default.
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