Energetics of point defects in TiC
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Denis Music; Daniel P. Riley; Jochen M. Schneider
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Article
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2009
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Elsevier Science
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English
⚖ 407 KB
Density functional theory was used to evaluate the energetics of point defects in TiC x (x < 1): C vacancies and Al substitution at a C site. Our ambition is to contribute towards understanding the underlying atomic mechanisms enabling the Al intercalation into TiC x and the subsequent formation of