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Atomistic study of magnetism effect on structural stability in Fe 3 Al and Fe 3 AlX (X = H, B, C, N, O) alloys
Author(s) -
Kellou A.,
Grosdidier T.,
Raulot J. M.,
Aourag H.
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743301
Subject(s) - magnetism , aluminide , density functional theory , structural stability , alloy , ground state , chemistry , phase (matter) , stability (learning theory) , intermetallic , materials science , crystallography , condensed matter physics , thermodynamics , computational chemistry , metallurgy , physics , atomic physics , structural engineering , organic chemistry , machine learning , computer science , engineering
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)