Structural and elastic properties of typical equiatomic ternary intermetallic compound TiNiSi under pressure

The structural, elastic, and electronic properties of typical equiatomic ternary intermetallic compound orthorhombic TiNiSi are investigated using the pseudopotential plane wave method within the generalized gradient approximation (GGA). The calculated structural parameters are in good agreement with the available experimental data. The elastic constants and their pressure dependences are calculated using the static finite strain technique. From the analysis of the mechanical stability, the good stabilization of the orthorhombic TiNiSi is supported. Band structures show that the orthorhombic structure TiNiSi is a semimetal, even under pressure up to 100 GPa.