Structure, elastic properties and phase stability of Cr1–xAlxN

Abstract The effect of composition and metal sublattice population on the phase stability, structure and elastic properties of cubic (c), hexagonal (h) and orthorhombic spin-polarized Cr 1– x Al x N was studied using ab initio calculations. Excellent correlation between ab initio and experimentally obtained lattice parameters and elastic constants was obtained. The energy of formation suggests that the cubic phase can be stabilized for x in the range 0.48–0.75, depending on the metal sublattice population. The broad range of x , which is also observed in experiments, can be understood by considering the Al distribution induced changes in the configurational contribution to the total energy.