Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 104, Issue -, Pages 147-154Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2015.03.042
Keywords
Ab initio calculations; Point defects; Carbides; Nitrides; Thermodynamic stability
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Funding
- Austrian Federal Government
- Tyrolean Provincial Government
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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. (C) 2015 Elsevier B.V. All rights reserved.
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