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We have performed density functional calculations of the formation energiesof substitutional transition metal (TM) defects, C vacancies, and Cinterstitial defects in TiC. In addition we have evaluated the migration energybarriers for C atoms in the presence of TM impurities. We find that thesolubility of TM impurities taken from the 3d TM series is low and only Sc andV impurities can be dissolved into TiC at equilibrium. In addition, we findthat the migration energy barriers of C in TiC are greatly affected by thepresence of TM impurities: The migration barriers are generally lower in thepresence of impurities compared to pure TiC and show a clear dependence on theatomic size of the TM impurities. We propose that the mobility of C in TiC willbe the highest in the presence of TM impurities from the middle of the 3d TMseries.

A first principles study of the stability and mobility of defects in titanium carbide