DFT-based design and magnetic properties optimization of the α-Fe/Nd2Fe14B dual-phase composite interface

Dual-phase composite magnetic materials can provide a stable bias magnetic field and reduce the losses associated with the excitation current of magnetic controlled reactors. However, the interfacial coupling mechanism of these materials remains unclear. Therefore, this paper uses density functional theory to investigate the influence of the layer thickness ratio on the magnetic moment in a novel dual-phase system (α-Fe (soft magnetic phase)/Nd2Fe14B (hard magnetic phase)). Calculation results indicate that when the layer thickness ratio is 5:2, strong hybridization of the d orbitals and enhanced spin polarization occur at the dual-phase interface, resulting in a maximum overall magnetic moment of 232.47 μB.