Phase Diagram of Fе–Al Alloys: A Study from First Principles

Abstract

The structural and magnetic properties of the crystalline A2, D03, and B2 phases of Fe100−xAlx alloys (0 ≤ x ≤ 43.75 at %) are studied from first principles. A structural phase diagram of Fe100 − xAlx alloys is plotted. It is shown that the D03 phase is favorable in the x = 3.125–40.625 at % range of concentrations, which is qualitatively consistent with the experimental phase diagram [1].