Structure, energetics, and mechanical stability of Fe-Cu bcc alloys from first-principles calculations

Atomic volumes, magnetic moments, mixing energies, and the elastic properties of bcc Fe1–xCux solid solutions are studied by ab initio calculations based on the cluster expansion framework. For the calculation of concentration-dependent elastic moduli in disordered solid solutions, we introduce a generalization of the cluster expansion technique that is designed to handle tensorial quantities in high-symmetry phases. Calculated mixing energies, atomic volumes, and magnetic moments are found to be in good agreement with available measurements for metastable alloys prepared through nonequilibrium processing techniques. Additionally, the predicted variations of the bulk modulus and shear moduli C44 and C[prime] with respect to copper concentration are calculated for the disordered bcc phase. While the bulk modulus and C44 are positive for all concentrations, C[prime] is predicted to be positive only for Cu concentration less than 50 atomic %, and negative otherwise. Our results thus indicate that the mechanical instability of bcc Cu persists over a wide range of compositions. The implications of the present results are discussed in relation to the observed metastability of bcc Fe-Cu alloys, and the strengthening mechanism of nanoscale bcc precipitates in an alpha-Fe matrix