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Ab-initio calculati...
Abstract
Ämnesord
Stäng
- 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).
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Nyckelord
- first principles
- TiC
- ZrC
- carbides
- self-diffusion
- ab initio
- point defects
Publikations- och innehållstyp
- ref (ämneskategori)
- kon (ämneskategori)