Non-empirical study of energy parameters in B2 and DO3 phases of Fe–Al alloy

We investigate the concentration dependence of the energy parameters, which describe the stability of the disordered Fe–Al alloy and the phase transformation in B2 and DO3 phases. We based in our calculations on the most attractive feature of the single-site coherent potential approach to be able to apply to the direct calculations of the electronic structure of random or partially ordered alloys. Calculation data for different concentrations of Fe–Al alloy are used to extract the interaction parameters V0, V(k→1), and V(k→2). These energy parameters were compared with the parameters treated from the diffuse X-ray scattering data. We are showing that the interaction parameters for Fe–Al alloys strongly depend on the concentration.