związki międzymetaliczne; żelazo; stopy żelaza; właściwości magnetyczne
Acta Physica Polonica A, Vol. 98, nr 5 (2000), s. 543-546
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-x Six 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 Fe1x-Xx in the ordered and disordered state differ qualitatively.