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- Razumovskiy, Vsevolod I., 1985-, et al.
(författare)
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Ab-initio calculations of kinetic properties in ZrC and TiC carbides
- 2011
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Konferensbidrag (refereegranskat)abstract
- Self-diffusion of the metal and carbon atoms in TiC and ZrC carbides is studied by first principles methods. Our calculations yield point defects energies, vacancy jump barriers and diffusion pre-factors in TiC and ZrC. The results are in reasonable agreement with the available experimental data and suggest that the self-diffusion mechanism for metal atoms in these carbides may involve nearest-neighbor vacancy pairs (one metal and one carbon vacancy).
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