Systematic analysis of the structural, elastic, and electronic properties of Ti–Cu–Me (Me=Al, Ga and In) ternary intermetallics

Abstract The structural, elastic, and electronic properties of eight intermetallics in Ti–Cu–Me (Me=Al, Ga and In) systems were investigated with the first-principles method. The calculations were performed within the generalized gradient approximation (GGA) with the density functional theory (DFT) using the supercell (SC) method. Calculation results show that the SC approximation is accurate at zero pressure. These intermetallics are classified as stable and metastable in our investigation. The stable phases are those presented in the equilibrium phase diagram at room temperature. The metastable phases are those that usually appear in the equilibrium phase diagram at higher temperatures. The values of calculations show that the TiCuAl, Ti 2 CuAl 5 , and TiCu 2 In compounds are brittle, and the Ti 0.5 CuAl 0.5 , TiCu 2 Al, TiCuGa, Ti 2 CuGa 5 , and Ti 0.5 CuIn 0.5 compounds are ductile at zero pressure.