Atomistic study on phase stability and electronic structures of Z phase CrNbNx (x=1, 2, 3)

The site preference of N in Z-phase CrNbNx (x = 1, 2, 3) is investigated based on the phase stability from density functional theory. The electronic structures and elastic properties of Z-phase CrNbNx are also studied from first principles. The formation enthalpies of the Z phases and related N-rich Z phases with respect to the binary Cr- and Nb-nitride phases are calculated. The formation enthalpy of Z-phase CrNbNx (x = 1, 2, 3) and the...