We present an ab initio determination of the crystallographic phase stability of Fe-Co alloys as a function of concentration, using the coherent potential approximation. A bcc --> hcp phase transition is found at a concentration of 85 at.% of Co, in good agreement with the experimental phase diagram. We demonstrate that for the Pe-rich random alloys magnetism-stabilizes the bce phase relative to the close-packed fee and hcp phases. Magnetism also favors the partially ordered alpha' phase relative to the random bce alloy. This unique relation between magnetism and phase stability for the Fe-Co alloys is analyzed by a spin-polarized canonical d-band model.
Bibliographical noteCopyright (1996) American Physical Society.
- GENERALIZED GRADIENT APPROXIMATION
- GROUND-STATE PROPERTIES
- BAND THEORY