Structural transformation and magnetic properties of (Fe$_{0.7}$Co$_{0.3}$)$_2$B alloys doped with 5$d$ elements: A combined first-principles and experimental study

Abstract: (Fe,Co)$2$B-based compounds with specified 5$d$ substitutions are considered as promising materials for permanent magnets without rare-earth elements. We conducted a combined first-principles and experimental study focused on (Fe${0.7}$Co${0.3}$)$_2$B alloys doped with W and Re. First, we used full-potential local-orbital scheme to systematically investigate (Fe,Co)$_2$B alloys with 3$d$, 4$d$, and 5$d$ substitutions. Computational analyses showed a significant increase in magnetocrystalline anisotropy only for the Re doped sample. Simultaneously, the structural and magnetic properties of the (Fe${0.7-x}$Co${0.3-x}$M${2x}$)$2$B ($M$ = W, Re; $x$ = 0, 0.025) alloys were investigated experimentally. The desired (Fe,Co)$_2$B tetragonal phase was synthesized by heat treatment of amorphous precursors. We observed that isothermal annealing increases the coercive field of all samples. However, the obtained values, without further optimization, are well below the threshold for permanent magnet applications. Nevertheless, annealing of substituted samples at 750$^o$C significantly improves saturation magnetization values. Furthermore, M\"{o}ssbauer spectroscopy revealed a reduction of the hyperfine field due to the presence of Co atoms in the (Fe,Co)$_2$B phase, where additional defect positions are formed by Re and W. Radio-frequency M\"{o}ssbauer studies showed that (Fe${0.7}$Co${0.3}$)$_2$B and the W-substituted sample began to crystallize when exposed to an radio frequency field of 12 Oe, indicating that the amorphous phase is stabilized by Re substitution. Improvement of thermal stability of (Fe${0.675}$Co${0.275}$Re${0.05}$)$_2$B alloy is consistent with the results of differential scanning calorimetry and thermomagnetic measurements.