Effect of the Order on the Structural and Magnetic Properties of Fe-X (X=Al, Si) Alloys with B2 Structure
J. Deniszczyk
Institute of Physics and Chemistry of Metals, Silesian University Bankowa 12, 40-007 Katowice, Poland
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Previous ab initio super-cell calculations of the magnetic properties of the ordered Fe1-xAlx alloy in the B2 structure are extended to include the disordered state of the alloy and completed with the calculations for ordered and disordered Fe1-xSix alloys. The configurations of the Fe atoms in the anti-site (AS) positions of Fe-X super-cell with the antiferromagnetic order were found. The ground state of Fe1-xAlx with x≃ 0.3 shows the antiferromagnetic order of the Fe-AS magnetic moments. The concentration dependence of the equilibrium lattice parameter and magnetic moment of Fe1-xXx in the ordered and disordered state differ qualitatively.
DOI: 10.12693/APhysPolA.98.543
PACS numbers: 71.15.La, 71.15.Fv, 71.20.Lp, 75.50.Bb, 75.30.-m