Vacancies, interstitials and their complexes in titanium carbide

Tsetseris, L; Pantelides, S

dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Pantelides, S	en
dc.date.accessioned	2014-03-01T01:57:04Z
dc.date.available	2014-03-01T01:57:04Z
dc.date.issued	2008	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/28332
dc.subject	Density Function Theory	en
dc.subject	first-principles calculation	en
dc.subject	High Temperature	en
dc.subject	Point Defect	en
dc.subject	Thermal Activation	en
dc.subject	Thermal Stability	en
dc.subject	Thin Film	en
dc.subject	Titanium Carbide	en
dc.subject	Transition Metal	en
dc.title	Vacancies, interstitials and their complexes in titanium carbide	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.actamat.2008.02.020	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.actamat.2008.02.020	en
heal.publicationDate	2008	en
heal.abstract	Titanium carbide is a prototype transition-metal compound and is used in various applications due to its exceptional hardness and stability. Here we use first-principles calculations to elucidate the properties and interactions of TiC point defects and their role on the thermal stability of TiC films. We find that the stability of defects and defect complexes depends strongly on structural details.	en
heal.journalName	Acta Materialia	en
dc.identifier.doi	10.1016/j.actamat.2008.02.020	en