First principles study of point defects in titanium oxycarbide

摘要

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.