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Ab-initio calculations of kinetic properties in ZrC and TiC carbides
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- Razumovskiy, Vsevolod I., 1985- (author)
- KTH,Tillämpad materialfysik
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- Korzhavyi, Pavel A., 1966- (author)
- KTH,Tillämpad materialfysik
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- Ruban, Andrei V. (author)
- KTH,Tillämpad materialfysik
- (creator_code:org_t)
- 2011
- 2011
- English.
- Conference paper (peer-reviewed)
Abstract
Subject headings
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- 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).
Subject headings
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- first principles
- TiC
- ZrC
- carbides
- self-diffusion
- ab initio
- point defects
Publication and Content Type
- ref (subject category)
- kon (subject category)
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- Royal Institute of Technology
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