Recently synthesized (Ti 1- x Mo x ) 2 AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations.

The structural, electronic, mechanical and thermodynamic properties of (Ti 1- x Mo x ) 2 AlC (0 ≤ x ≤ 0.20) were explored using density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band structure confirms the metallic nature. Strengthening of covalent bonds due to Mo substitution is confirmed from the study of band structure, electronic density of states and charge density mapping. The elastic constants satisfy the mechanical stability criteria. Strengthening of covalent bonds leads to enhanced mechanical properties. (Ti 1- x Mo x ) 2 AlC compounds are found to exhibit brittle behavior. The anisotropic nature of (Ti 1- x Mo x ) 2 AlC is revealed from the direction dependent Young's modulus, compressibility, shear modulus and Poisson's ratio as well as the shear anisotropic constants and the universal anisotropic factor. The Debye temperature, minimum thermal conductivity, Grüneisen parameter and melting temperature of (Ti 1- x Mo x ) 2 AlC have been calculated for different Mo contents. Our calculated values are compared with reported values, where available.