In this work, the stacking fault energy (SFE), surface energy, and Rice ratio are systematically investigated to elucidate the effect of solute atoms (Cr, Ta, V, W, Y, and Zr) on the mechanical properties of TiC. As for the site preference of solute atoms, the calculation results show that all solutes prefer the Ti sites in the TiC. Considering the solute effect on the SFE, four slip systems, such as(001) < 10 >,(110) < 10 >,(111) < 10 >, and(111) < 11 > are systematically investigated. For the undoped structure, we found that the (110) < 10 > slip system is most likely to occur in the TiC due...
