First principles study of point defects in titanium oxycarbide

We have performed first principles density functional theory calculations to study the formation energy of point defects in TiC, TiO and TiCO compounds. The formation energy of isolated vacancies was obtained for different equilibrium conditions. For binary compounds, we have also calculated the for...

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Published inMaterials science & engineering. B, Solid-state materials for advanced technology Vol. 165; no. 3; pp. 194 - 197
Main Authors Pinto, H.M., Coutinho, J., Ramos, M.M.D., Vaz, F., Marques, L.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.12.2009
Subjects
Defect formation
Titanium carbide
Titanium oxide
Titanium oxide
Defect formation
Titanium carbide
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Summary:We have performed first principles density functional theory calculations to study the formation energy of point defects in TiC, TiO and TiCO compounds. The formation energy of isolated vacancies was obtained for different equilibrium conditions. For binary compounds, we have also calculated the formation energy of antisite defects. It was found that the defect formation energies strongly depend on the chemical environment. Our results show that C vacancies are easily formed in TiC and TiCO. For the TiO compound, Ti vacancies are highly probable to occur and O vacancies are also easily formed under titanium rich conditions.
ISSN:0921-5107
1873-4944
DOI:10.1016/j.mseb.2009.08.011