Atomistic study of magnetism effect on structural stability in Fe₃Al and Fe₃AlX (X = H, B, C, N, O) alloys

Abstract

Abstract Atomistic modeling based on the density‐functional theory (DFT) within the generalized‐gradient approximation (GGA) is used to study the magnetic properties Fe 3 Al and Fe 3 AlX (X = H, B, C, N, O) compounds. The phase stability and the structural parameters are calculated for the selected iron‐aluminide alloys. The magnetic effects in Fe 3 AlX are shown and the predicted properties agree very well with the available experimental data. In the case of Fe 3 Al alloy, the DO3 structure is found to be more favorable than the L1 2 one. To the authors' knowledge, this is the first time that spin‐polarized GGA calculations have given the correct ground state of the Fe 3 Al alloys. In addition, the hypothetical phase of Fe 3 AlX′ (X′ = H, B, N, and O) structure is compared to the experimentally observed Fe 3 AlC structure. The unusual effect on magnetic properties of the C addition is shown. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)