Atomic-scale mechanisms for diffusion of impurities in transition-metal nitrides

Tsetseris, L; Logothetidis, S; Pantelides, S

dc.contributor.author	Tsetseris, L	en
dc.contributor.author	Logothetidis, S	en
dc.contributor.author	Pantelides, S	en
dc.date.accessioned	2014-03-01T01:59:08Z
dc.date.available	2014-03-01T01:59:08Z
dc.date.issued	2010	en
dc.identifier.uri	https://dspace.lib.ntua.gr/xmlui/handle/123456789/28845
dc.subject	Activation Energy	en
dc.subject	Density Function Theory	en
dc.subject	Experimental Data	en
dc.subject	first-principles calculation	en
dc.subject	Point Defect	en
dc.subject	Surface Diffusion	en
dc.subject	Transition Metal	en
dc.title	Atomic-scale mechanisms for diffusion of impurities in transition-metal nitrides	en
heal.type	journalArticle	en
heal.identifier.primary	10.1016/j.surfcoat.2009.09.002	en
heal.identifier.secondary	http://dx.doi.org/10.1016/j.surfcoat.2009.09.002	en
heal.publicationDate	2010	en
heal.abstract	We use results from first-principles calculations based on density-functional theory to evaluate the performance of ZrN, HfN, and TiN as diffusion barrier materials. We examine primarily migration of Cu impurities through the bulk or through inter-grain voids of nitride films and we elucidate the conditions that favor moderate diffusion in the former case and very rapid migration in the latter.	en
heal.journalName	Surface & Coatings Technology	en
dc.identifier.doi	10.1016/j.surfcoat.2009.09.002	en