  Ab intio calculations were done to investigate the structural, elastic,
electronic and optical properties of the Cd-containing theoretically predicted
MAX phase, Ti2CdN, in comparison with the isostructural and already synthesized
phase, Ti2CdC. These calculations reveal that the substitution of C by N
affects the lattice parameter c, whereas the lattice parameter a, remains
almost unchanged. All the elastic constants and moduli increase when carbon is
replaced by nitrogen. The elastic anisotropy in Ti2CdC is higher in comparison
with that of Ti2CdN. Both these nanolaminates are brittle in nature. The
calculated electronic band structures and density of states suggest that the
chemical bonding in these two ternary compounds is a combination of covalent,
ionic and metallic in nature. Electrical conductivity of Ti2CdC is found to be
higher than that of Ti2CdN. The calculated reflectivity spectra show that both
the MAX phases Ti2CdC and Ti2CdN have the potential to be used as coating
materials to minimize solar heating.

Materials Science