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In the present study, first-principles molecular dynamics simulations were employed to study the effects of small amounts of B and C substituted for P on the structure and magnetic properties of Fe80P13C7, Fe80P10C7B3, and Fe80P8C9B3 amorphous alloys. A small amount of B and C replacing P atoms increases the icosahedral structure of the amorphous alloys, especially the increase in the regular icosahedral structure. The saturation magnetization of the three kinds of amorphous alloys gradually increases with the addition of B and C atoms, and the results of experimental and simulated calculations show consistent trends. The substitution of P atoms by B and C atoms leads to the aggregation of Fe atoms, which increases the magnetic moment of the iron atoms. In addition, the improvement of local structural symmetry may be one of the reasons for the increase in saturation magnetization of amorphous alloys. The substitution of a small number of B and C atoms plays an important role in improving the saturation magnetization of the amorphous alloy, which has a certain guiding significance for the development of amorphous alloys with excellent soft magnetic properties.
Lu et al. (Wed,) studied this question.