Here, first-principles calculations were used to elucidate the properties and interactions of TiC point defects and their role in the thermal stability of TiC films. It was found that the stability of defects and defect complexes depended strongly upon structural details. It was also shown, by calculation of diffusion barriers, that while C interstitials were relatively mobile species the migration of C vacancies was suppressed unless the sample was heated to extremely high temperatures. Defect-related effects were considered, and a comparison was made with similar physical traits in transition-metal nitrides.

Vacancies, Interstitials and Their Complexes in Titanium Carbide. L.Tsetseris, S.T.Pantelides: Acta Materialia, 2008, 56[12], 2864-71