In the framework of density functional theory, the structural and magnetic properties of Fe100−xAlx alloys (5≤x≤25~at.\%) with the different structural order are investigated. Using the Korringa-Kohn-Rostoker Green's function method with a coherent potential approximation, the equilibrium lattice parameters, ground-state energy, and shear moduli for D03, B2, and A2 structures are calculated. For all structures, the optimized lattice constant increases while the shear modulus demonstrates a decreasing behavior with increasing Al content. The tetragonal magnetostriction constants are estimated by the torque method. The A2 and B2 structures provide a positive contribution to the tetragonal magnetostriction. With the help of Monte Carlo simulations of the Heisenberg model, the Curie temperatures are obtained in a wide concentration range.
@article{arxiv.2202.00978,
title = {Structural and Magnetic Properties of Fe-Al alloys: an Ab initio Studies},
author = {Mikhail A. Zagrebin and Mariya V. Matyunina and Alexey B. Koshkin and Vladimir V. Sokolovskiy and Vasiliy D. Buchelnikov},
journal= {arXiv preprint arXiv:2202.00978},
year = {2022}
}