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Structural, magnetic and hyperfine parameters of B2‐type FeAl compounds doped with transition metal additions

The structural, electronic and magnetic properties of the transition metal (TM = Ti, V, Cr, Mn, Co, Ni, Cu, Zn) alloying additions in FeAl compound with B2 structure have been investigated with tight‐binding linear muffin‐tin orbital (TB‐LMTO) method. The site preference of the TM additions was investigated for (Fe0.44TM0.06)Al0.50 and Fe0.50(Al0.44 TM0.06) compositions. Both magnetically ordered and non magnetic solutions were analysed. The analysis has shown that the elements (Ti, V, Cr, Mn) slightly more prefer the Al sublattice, whereas the (Co, Ni, Cu, Zn) atoms have a distinct preference for the Fe sublattice. The local magnetic moment of the additions located at the Al sites shows an antiferromagnetic alignment with respect to the bulk magnetization. The dependence of the isomer shift and hyperfine magnetic field for 57Fe nucleus on the TM valence is analysed. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)