Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides |
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| Journal | Solid State Phenomena (Volumes 172 - 174) |
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| Volume | Solid-Solid Phase Transformations in Inorganic Materials |
| Edited by | Yves Bréchet, Emmanuel Clouet, Alexis Deschamps, Alphonse Finel and Frédéric Soisson |
| Pages | 990-995 |
| DOI | 10.4028/www.scientific.net/SSP.172-174.990 |
| Citation | Vsevolod I. Razumovskiy et al., 2011, Solid State Phenomena, 172-174, 990 |
| Online since | June, 2011 |
| Authors | Vsevolod I. Razumovskiy, Pavel A. Korzhavyi, Andrei V. Ruban |
| Keywords | Ab Initio Calculations, Activation Energy, Carbide, Point Defect |
| 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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