Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides

Abstract:

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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).

Info:

Periodical:

Solid State Phenomena (Volumes 172-174)

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:

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

Online since:

June 2011

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Price:

$35.00

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