First-principles investigation on slip systems and twinnability of TiC

The slip systems and comparative twinnability of TiC have been investigated in term of generalized stacking fault energy curves and the relevant energy properties by the density functional theory based first principles calculations. The possible slip systems of three low index planes were taken into consideration in TiC. When a pre-existing twin fault was considered, it was found that the slip in the twin plane had the much lower unstable stacking fault energy which might induce the alteration of the deformation mechanism and result in the enhancement of toughness.