Magnetic properties of theFe5SiB2−Fe5PB2system

Designing of magnetic MAB phases for energy applications

“…3 and Table S6 †) provides reasonable matrix compounds whose MAE can be further enhanced by proper doping to engineer permanent magnets. For instance, our calculations reveal that Fe 5 PB 2 has an MAE of 0.63 MJ m À3 consistent with the experimental measured value of 0.65 MJ m À3 , 41 whereas a recent work demonstrated that its MAE can be enhanced by substitutionally doping tungsten. 76 As discussed above, most compounds with signicant MAE contain 5d elements, such as Pt, Ir, and Re.…”

“…Six experimentally synthesized MAB phases and three non-MAB phases (as competitive phases) are considered (Fig. 1 [37][38][39][40][41] Aer validating all the experimentally known phases, we identied stable and metastable ternary borides based on the systematic evaluation of the thermodynamical, mechanical, and dynamical stabilities. Taking the M 2 AB 2 -type compounds as an example, we investigated the effect of magnetic ordering on the thermodynamic stability, followed by a comprehensive analysis of the stability trend following the Hume-Rothery rules and local atomic bonding.…”

Magnetocrystalline anisotropy ofFe5PB2and its alloys with Co and5delements: A combined first-principles and experimental study

“…), and anisotropy constant K 1 of 0.50 MJ m −3 measured at 2 K for single crystal. 26 The value of an effective anisotropy constant K eff of Fe 5 PB 2 obtained in our previous work is however significantly higher and equal to ∼0.9 MJ m −3 at 10 K. 27 An important parameter, in context of permanent magnets, is magnetic hardness, defined as:…”

“…24,30 Recently, we also presented a combined experimental and theoretical study of the Fe 5 Si 1−x P x B 2 system, which showed the highest anisotropy constant for the terminal Fe 5 PB 2 composition. 27 Fe 5 PB 2 has high T C of about 655±2 K, magnetic moment of 1.72 µ B /Fe atom (8.60 µ B /f.u. ), and anisotropy constant K 1 of 0.50 MJ m −3 measured at 2 K for single crystal.…”

“…19 From the Fe 5 Si 1−x P x B 2 and (Fe 1−x Co x ) 5 PB 2 systems, the highest MAE is found in the Fe 5 PB 2 phase. 27 Thus, it is considered as the parental compound for a further MAE engineering. The MAE of (Fe 0.95 X 0.05 ) 5 PB 2 compounds (X = 5d elements) is calculated using the supercell method.…”