Effects of B substitution for P on structure and magnetic properties of FePB amorphous alloys by first-principle investigation

Effects of the substitution of B for P on structure and magnetic properties of FePB amorphous alloys are investigated by first-principle molecular dynamics. Our analysis shows that Fe-centered polyhedra are mainly distorted icosahedral structures, and P- or B-centered polyhedra are mainly icosahedrons and triangular prisms. It is found that Fe80P5B15 amorphous alloy has the most 15xx bond pairs and higher local five-fold symmetry. With the increase of B atoms, magnetic moment of the amorphous alloy gradually increases, which is in good agreement with the experiments. Due to higher local symmetry, Fe80P5B15 amorphous alloy produces a larger splitting exchange energy and hence a higher magnetic moment. Fe atoms are easy to lose electrons to be positively charged, but B or P atoms are easily to gain electrons and are negatively charged. In addition, on account of the small radius of B atoms, more Fe atoms are aggregated locally in Fe80P5B15 amorphous alloy. The more the number of neighboring Fe atoms, the largrer the magnetic moment of Fe atoms is, which makes magnetic moment in amorphous alloys gradually increases. These findings provide intentional guidance for the development of new soft magnetic materials.