Non-empirical study of phase competition in A2–B2 mixture in Fe–Al alloy

In the framework of the coherent potential approximation we show that the interaction parameter V(0) for disordered A2 FeAl alloy strongly depends on the concentration. Data of non-empirical calculations for different compositions of B2 phase were used to extract V(0) and were compared with the parameter treated from the X-ray scattering data. Another energy parameter V(k→s) which defines the stability of B2 phase with respect to its temperature disordering is negative for all concentrations under consideration.