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https://elib.bsu.by/handle/123456789/8795
Title: | Atomistic study of intrinsic defect migration in 3C-SiC |
Authors: | Belko, V. I. Gao, F. Weber, W. J. Posselt, M. |
Keywords: | ЭБ БГУ::ОБЩЕСТВЕННЫЕ НАУКИ::Информатика |
Issue Date: | 2004 |
Citation: | Belko, V.I. Atomistic study of intrinsic defect migration in 3C-SiC / F. Gao [et al.] // Physical Review B. – 2004. – Vol. 69. – P.245205-245212. |
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 0.36Tm to 0.95Tm (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. |
URI: | http://elib.bsu.by/handle/123456789/8795 |
Appears in Collections: | Статьи факультета прикладной математики и информатики |
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File | Description | Size | Format | |
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Belko_migr_PRB_2004.pdf | 222,14 kB | Adobe PDF | View/Open |
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