Structural and magnetic properties of Fe–Al alloys: Ab initio studies

In the framework of density functional theory, structural and magnetic properties Fe$_{100-x}$Al$_x$ alloys (${5 \leq x 25}$~at.\%) with different order are investigated. Using Korringa-Kohn-Rostoker Green's function method a coherent potential approximation, equilibrium lattice parameters, ground-state energy, shear moduli for D0$_3$, B2, A2 structures calculated. For all structures, optimized constant increases while modulus demonstrates decreasing behavior increasing Al content. The tetragonal magnetostriction constants estimated by torque method. B2 provide positive contribution to magnetostriction. With help Monte Carlo simulations Heisenberg model, Curie temperatures obtained in wide concentration range.