Off-Stoichiometric Effect on Properties of TiC

Titanium carbide (TiC) have a wide off-stoichiometric composition when in equilibrium with the metallic phase. In this case, the off-stoichiometric effect allows the substitution of other transition metals (TM) at the Ti site and vacancy formation at the C site. It leads to changes in the material properties of TiC. Therefore, it is important to investigate the change of material properties with the off-stoichiometric effect. In this study, the elastic properties of (Ti, TM)C_x were focused on. To investigate the change of elastic properties with various transition metals substitution, elastic properties were evaluated by first-principles calculations. From the calculation, it was suggested that bulk modulus is controlled by the 1st and 2nd nearest neighbor bond, but shear modulus is mainly affected by only the 1^st nearest neighbor bond. Therefore, it was indicated that proper control of the fraction of transition metals and vacancy could be possible for designing (Ti.TM)C_x with high strength and toughness.