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Statics and dynamics of point defects in TiC
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik.
KTH, Skolan för industriell teknik och management (ITM), Materialvetenskap, Tillämpad materialfysik. Russian Academy of Sciences, Ekaterinburg, Russian Federation.ORCID-id: 0000-0002-9920-5393
2015 (engelsk)Inngår i: Proceedings of the International Conference on Solid-Solid Phase Transformations in Inorganic Materials, International Conference on Solid-Solid Phase Transformations in Inorganic Materials , 2015, s. 951-958Konferansepaper, Publicerat paper (Fagfellevurdert)
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Abstract [en]

Here we present the results of a systematic ab initio study of point defects in titanium carbide. The electronic and atomic structure for the metal and non-metal vacancies, interstitials, and antisite defects (including the split interstitial and split antisite conformations) is calculated within the generalized gradient approximation of density functional theory, using the projector augmented wave method as implemented in the Vienna Abinitio Simulation Package VASP. In many cases the symmetric point defect configuration is found to be unstable against a symmetry-breaking distortion via the Jahn-Teller mechanism. An enhanced stability of titanium dumbbells is obtained for sub-stoichiometric TiC1-x where the dumbbells form clusters with the carbon vacancies. Possible migration pathways for point defects and their clusters are explored in order to create a database of possible mechanisms of self-diffusion in TiC.

sted, utgiver, år, opplag, sider
International Conference on Solid-Solid Phase Transformations in Inorganic Materials , 2015. s. 951-958
Emneord [en]
Ab initio calculations, Diffusion, Point defects, Titanium carbide
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Identifikatorer
URN: urn:nbn:se:kth:diva-187434Scopus ID: 2-s2.0-84962703662OAI: oai:DiVA.org:kth-187434DiVA, id: diva2:930143
Konferanse
International Conference on Solid-Solid Phase Transformations in Inorganic Materials 2015, Canada
Merknad

QC 20160523

Tilgjengelig fra: 2016-05-23 Laget: 2016-05-23 Sist oppdatert: 2016-05-23bibliografisk kontrollert

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