Structural, elastic, anisotropic, electronic, thermal properties and tensile strength of AlTM2Ti (TM = Ni, Fe, Cu, Co, Au) studied by first-principles calculations

Abstract

In the present work, we systematically studied the elastic properties, elastic anisotropy, electronic properties and thermal properties of ternary AlTM2Ti (TM = Ni, Fe, Cu, Co, Au) intermetallics by using first-principles calculations. The optimize the lattice parameters and phonon frequency confirm that the five intermetallics display dynamic stability. The elastic modulus of AlTM2Ti was calculated using the VRH approximation. On the one hand, according to the values of Poisson's ratio and G/B, AlTM2Ti intermetallics show the ductile behavior. In terms of density of states and electronic structure, AlTM2Ti (TM = Ni, Fe, Cu, Co, Au) show the metallic properties. Moreover, AlFe2Ti and AlCo2Ti show the magnetic properties. AlFe2Ti shows the strongest chemical bond, the largest hardness, the smallest anisotropy, the strongest deformation resistance and the largest thermal conductivity. The stress–strain curves are calculated and the ideal tensile strength follows the sequence: Al2FeTi > AlCo2Ti > AlNi2Ti > AlAu2Ti > AlCu2Ti.