Theoretical investigation of Mössbauer hyperfine interactions in ordered FeNi and disordered Fe–Ni alloys

Abstract

Electronic structure spin-polarized calculations were performed for 79-atoms embedded clusters representing the ordered intermetallic compound FeNi, the fcc Fe-rich disordered alloy Fe 85 Ni 15 in an antiferromagnetic (AFM) configuration, and the ferromagnetic (FM) disordered alloy Fe 50 Ni 50 . The spin-polarized discrete variational method (DVM) in Density Functional theory was employed. Spin magnetic moments, as well as the 57 Fe Mössbauer hyperfine parameters isomer shift and magnetic hyperfine fields, were obtained from the calculations. For FM Fe 50 Ni 50 , the effect of pressure on the hyperfine field and on the isomer shift was investigated, for three different local atomic configurations surrounding the 57 Fe probe atom. In the case of the isomer shift, the calculated values were compared to reported experimental data.

The effect of carbon on the electronic structure of FeNi alloys with a stacking fault

“…Guenzburger and Terra have reported a theoretical study of magnetism in ordered FeNi and disordered FCC Fe-rich Fe-Ni alloys [14,15]. These authors represent an intermetallic compound with alternating layers of Fe and Ni.…”