Theoretical prediction of anisotropic in elasticity, density of states and thermodynamic properties of Ti–X (X = Fe, Co, Zn)

In this work, The mechanical properties, band structure, density of states and thermodynamic properties (at a temperature of 0–1200 K and a pressure of 0–40 GPa) of the Ti–X (X = Fe, Co, Zn) alloy are calculated by first-principles calculations based on density functional theory (DFT). The results show that the Ti–X (X = Fe, Co, Zn) alloy has mechanical stability and plasticity, and elasticity is anisotropic. By analyzing elastic anisotropy index ( A U , A shera , A comp , A 1 , A 2 , A 3 ), 3D surface constructions and sound velocities, which shows that the elasticity and sound velocities of Ti–X (X = Fe, Co, Zn) alloy is anisotropic. Graphic abstract