Paper Title:
Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides
  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).

  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, P. A. Korzhavyi, A. V. Ruban, "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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$32.00
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