  The structural, electronic, mechanical and thermodynamic properties of
(Ti1-xMox)2AlC (0 < x < 0.20) were explored via 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. (Ti1-xMox)2AlC compounds are
found to exhibit brittle behavior. The anisotropic nature of (Ti1-xMox)2AlC 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, Gruneisen parameter and melting temperature of (Ti1-xMox)2AlC
have been calculated for different Mo contents. Our calculated values are
compared with reported values, where available.
