Site Occupancy Preference and Magnetic Properties in Nd2(Fe,Co)14B
Partial replacement of Fe by Co is an effective method to increase Curie temperature (TC), which improves the thermal stability of magnetic properties in Nd2Fe14B-based permanent magnets. The correlation between Fe substitution and magnetic properties has been studied in Nd2(Fe,Co)14B via a first-principles calculation. The calculated Fe substitution energies indicate that the Co atoms avoid the 8j2 site, which agrees with the experiments. The Co atoms are ferromagnetically coupled with Fe sublattice and show magnetic moments of about 1.2 to 1.7 μB at different crystallographic sites, less than that of Fe (2.1–2.7 μB), resulting in the decrease in total magnetizationmore »