Ab initio calculation of the bcc Mo-Al (molybdenum-aluminium) phase diagram: Implications for the nature of the ζ2-MoAl phase

The metastable phase diagram of the bcc-based ordering equilibria in the Mo-Al system has been calculated by the cluster expansion method, through the combination of FP-LAPW and CVM. The results are discussed with reference to the structure and stability of the ζ2-MoAl high temperature phase.