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HomeSolid State PhenomenaSolid State Phenomena Vols. 172-174Ab Initio Calculations of Kinetic Properties in...

Ab Initio Calculations of Kinetic Properties in ZrC and TiC Carbides

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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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Solid State Phenomena (Volumes 172-174)

Pages:

990-995

DOI:

https://doi.org/10.4028/www.scientific.net/SSP.172-174.990

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Online since:

June 2011

Authors:

Vsevolod I. Razumovskiy, Pavel A. Korzhavyi, Andrei V. Ruban

Keywords:

Ab Initio Calculation, Activation Energy, Carbide, Point Defect

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© 2011 Trans Tech Publications Ltd. All Rights Reserved

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