Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides
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).
Yves Bréchet, Emmanuel Clouet, Alexis Deschamps, Alphonse Finel and Frédéric Soisson
V. I. Razumovskiy et al., "Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides", Solid State Phenomena, Vols. 172-174, pp. 990-995, 2011