The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations

The first-principles calculations with density functional theory were performed to investigate the effects of transition metal elements (Mo, Cu, Fe, Ni and Nb) on the physical properties of the Ti–Al-based compounds. Our optimized crystal parameters are in good agreement with the previous theoretical and experimental values. The mechanical stability is verified by the independent elastic constants. The B/G and Poisson’s ratio ν both show that Al6TiMo is brittle, while other compounds exhibit ductility. The values of compression anisotropy of the compounds are small, but the shear anisotropy of AlCu2Ti and AlNi2Ti is much more intense than that of other compounds. The anisotropy in elastic properties of AlFe2Ti and AlNbTi2 is smaller than that of the others. It can be seen that the capacity to compress along c-axis is smaller than that along a-axis and b-axis for AlNbTi2. For AlNbTi2, the anisotropy of the bulk modulus along a-axis relative to b-axis is more insignificant than that along c-axis relative to b-axis. The hardness and Debye temperature verify that AlFe2Ti has the greatest resistance to the plastic deformation and more intense inter-atomic bonding force, respectively. Band structures and DOS are used to investigate the electronic properties. The band structures without band gaps show that these ternary Ti–Al-based compounds are conductors. DOS shows the interactions between elements and gives the bond properties. Density of states and charge density both show the strong covalent properties of AlFe2Ti by the hybridization between Fe-3d and Ti-3d states.