Magnetic properties of Fe$_5$SiB$_2$ and its alloys with P, S, and Co

Abstract: Fe$5$SiB$_2$ has been synthesized and magnetic measurements have been carried out, revealing that M${\text{sat}}$ = 0.92 MA/m at T = 300 K. The M vs T curve shows a broad peak around T = 160 K. The anisotropy constant, K$1$, estimated at T = 300 K, is 0.25 MJ/m$^3$. Theoretical analysis of Fe$_5$SiB$_2$ system has been carried out and extended to the full range of Fe$_5$Si${1-x}$P$x$B$_2$, Fe$_5$P${1-x}$S$x$B$_2$, and (Fe${1-x}$Co$x$)$_5$SiB$_2$ compositions. The electronic band structures have been calculated using the Full-Potential Local-Orbital Minimum-Basis Scheme (FPLO-14). The calculated total magnetic moments are 9.20, 9.15, 9.59 and 2.42$\mu_B$ per formula units of Fe$_5$SiB$_2$, Fe$_5$PB$_2$, Fe$_5$SB$_2$, and Co$_5$SiB$_2$, respectively. In agreement with experiment, magnetocrystalline anisotropy energies (MAE's) calculated for T = 0 K changes from a negative (easy-plane) anisotropy -0.28 MJ/m$^3$ for Fe$_5$SiB$_2$ to the positive (easy-axis) anisotropy 0.35 MJ/m$^3$ for Fe$_5$PB$_2$. Further increase of the number of p-electrons in Fe$_5$P${1-x}$S$x$B$_2$ leads to an increase of MAE up to 0.77 MJ/m$^3$ for the hypothetical Fe$_5$P${0.4}$S${0.6}$B$_2$ composition. Volume variation and fixed spin moment calculations (FSM) performed for Fe$_5$SiB$_2$ show an inverse relation between MAE and magnetic moment in the region down to about 15\% reduction of the spin moment. The alloying of Fe$_5$SiB$_2$ with Co is proposed as a practical realization of magnetic moment reduction, which ought to increase MAE. MAE calculated in virtual crystal approximation (VCA) for a full range of (Fe${1-x}$Co$x$)$_5$SiB$_2$ compositions reaches the maximum value of 1.16 MJ/m$^3$ at Co concentration x = 0.3, with the magnetic moment 7.75$\mu_B$ per formula unit. Thus, (Fe${0.7}$Co$_{0.3}$)$_5$SiB$_2$ is suggested as a candidate for a rare-earth free permanent magnet.