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Formation and interaction of point defects in group IVb transition metal carbides and nitrides
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering.ORCID iD: 0000-0003-3598-2465
2015 (English)In: Computational materials science, ISSN 0927-0256, Vol. 104, 147-154 p.Article in journal, Editorial material (Other academic) Published
Abstract [en]

Point defects in the group IVb transition metal carbides and nitrides are investigated by means of density functional theory calculations. We focus on a description of a complex vacancy behavior of the sub-stoichiometric carbides and nitrides and find a strong tendency toward vacancy clustering in the carbides. Our results demonstrate that a special type of a stable point defect, a metal vacancy "dressed'' in a shell of six carbon vacancies can be a dominant type of metal-vacancy-containing defect in the carbon-deficient sub-stoichiometric carbides, whereas the simplest point defects appear to be dominant in the nitrogen-deficient sub-stoichiometric nitrides. We also show that such clusters are strongly bound in carbides and that temperature has a relatively small effect on the overall defect stability of group IVb transition metal carbides and nitrides.

Place, publisher, year, edition, pages
2015. Vol. 104, 147-154 p.
Keyword [en]
Ab initio calculations, Point defects, Carbides, Nitrides, Thermodynamic stability
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-168681DOI: 10.1016/j.commatsci.2015.03.042ISI: 000354184300020ScopusID: 2-s2.0-84928485602OAI: diva2:818525

QC 20150609

Available from: 2015-06-09 Created: 2015-06-08 Last updated: 2015-06-09Bibliographically approved

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