Ab-initio calculations of kinetic properties in ZrC and TiC carbides
2011 (English)Conference paper (Refereed)
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).
Place, publisher, year, edition, pages
2011. Vol. 172-174, 990-995 p.
, Solid State Phenomena, ISSN 1012-0394
first principles, TiC, ZrC, carbides, self-diffusion, ab initio, point defects
IdentifiersURN: urn:nbn:se:kth:diva-49624DOI: 10.4028/www.scientific.net/SSP.172-174.990ISI: 000303359700154ScopusID: 2-s2.0-79960924975OAI: oai:DiVA.org:kth-49624DiVA: diva2:459899
International Conference on Solid-Solid Phase Transformations in Inorganic Materials (PTM 2010)
ProjectsThe Hero-m center (Hierarchic Engineering of Industrial Materials)
QC 201112302011-11-282011-11-282012-08-30Bibliographically approved