LAUSR

Heavy rare-earth (HRE) elements are important for the preparation of high-coercivity permanent magnets. A further understanding of the thermodynamic properties of HRE phases, and the magnetization reversal mechanism of magnets are still critical issues to obtain magnets that can achieve better performance. In this work, the Nd–Dy–Fe–B multicomponent system is investigated via the calculation of the phase diagram (CALPHAD) method and micromagnetic simulation. The phase composition of magnets with various ratios of Nd and Dy is assessed using critically optimized thermodynamic data. γ-Fe and Nd2Fe17 phases are suppressed when partial Nd is substituted with Dy (<9.3%), which, in turn, renders the formation of Nd2Fe14B phase favorable. The influence of the magnetic properties of grain boundaries (GBs) on magnetization reversal is detected by the micromagnetic simulations with the 3D polyhedral grains model. Coercivity was enhanced with both 3 nm nonmagnetic and the hard-magnetic GBs for the pinning effect besides the GBs. Moreover, the nucleation and propagation of reversed domains in core-shell grains are investigated, which suggests that the magnetic structure of grains can also influence the magnetization reversal of magnets. This study provides a theoretical route for a high-efficiency application of the Dy element, realizing a deterministic enhancement of the coercivity in Nd–Fe–B-based magnets.