Ab initio calculations for properties of MAX phases Ti2InC, Zr2InC, and Hf2InC

We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti2InC, Zr2InC and Hf2InC in the hexagonal P63/mmc space group by ab initio calculation. The deviations from the experimental values for lattice constants are below 1.6%. The bulk moduli are computed to be 128 GPa, 113 GPa, and 136 GPa, respectively. The Zr2InC has the lowest bulk modulus among all MAX phases studied to date, which is related to the weaker covalent interaction between Zr-d and C-s, C-p states.