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First principles study of point defects in titanium oxycarbide

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Resumo: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 were 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 atmosphere.
Autores principais:Pinto, H.
Outros Autores:Coutinho, J.; Ramos, Marta M. D.; Vaz, F.; Marques, L.
Assunto:Defect formation Titanium oxide Titanium carbide
Ano:2009
País:Portugal
Tipo de documento:artigo
Tipo de acesso:acesso aberto
Instituição associada:Universidade do Minho
Idioma:inglês
Origem:RepositóriUM - Universidade do Minho

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