The magnetic properties of materials similar to Nd-Fe-B permanent magnets are highly sensitive to microstructure. Using Hybrid Monte Carlo micromagnetics simulations, we systematically investigate how grain boundary (GB) and grain crystallographic orientation affect coercivity (Hc) and remanence (Mr). A polycrystalline model with independently adjustable microstructural parameters is constructed via Voronoi tessellation. Our results show that increasing GB width from 2 nm to 10 nm reduces Hc by 32% and Mr by 16%. Grain boundary acts as both a nucleation site and pinning center: a wider GB facilitates reverse domain nucleation, especially at the triple junctions. However, domain wall propagation is underpinned by GB during the propagation process. For a thick GB, Hc decreases with increasing GB saturation magnetization (Ms′), because the thick weakly magnetic layer weakens exchange coupling between adjacent grains, shifting the reversal behavior from collective switching to more localized nucleation. Increasing the average easy-axis tilt angle reduces Hc, as the misalignment lowers the effective anisotropy component along the applied field direction, facilitating magnetization reversal. These findings confirm the importance of GB and texture control in optimizing the magnetic performance of Nd-Fe-B permanent magnets, offering references for experimental investigations.
Bao et al. (Tue,) studied this question.