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 V-0. V((k) over right arrow(1)), and V((2) over right arrow(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. (C) 2000 Elsevier Science B.V. All rights reserved.