Ab initio calculations for properties of MAX phases Ti 2InC, Zr 2InC, and Hf 2InC

Abstract

We have computed the lattice constants, bulk modulus, and total- and partial-density of states of MAX phases Ti 2InC, Zr 2InC and Hf 2InC in the hexagonal P6 3/ 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 Zr 2InC 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.