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

Аннотация

The structural and magnetic properties of the crystalline A2, D0₃, and B2 phases of Fe_100−xAl_x alloys (0 ≤ x ≤ 43.75 at %) are studied from first principles. A structural phase diagram of Fe_100 − xAl_x 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].