Abstract

The saturation magnetization of Fe-based amorphous alloys can be effectively increased by adding a small amount of metalloid B. In this paper, the influence mechanism of a small amount of B on the geometric structure, electronic structure and magnetic properties of Fe80P12-xC8Bx (x = 0, 1, 2, 3, 4) amorphous alloys was investigated by using first-principles molecular dynamics simulations. The addition of B does not significantly change the distribution of Voronoi polyhedra with Fe as the center but increases the number of Fe atoms in the vicinity of Fe. The B atom with a small radius easily diffuses to the space between atoms, which increases the density of the Fe-based amorphous alloy and the aggregation among Fe atoms, thus enhancing the interaction between Fe atoms and finally increasing the saturation magnetization of the amorphous alloy. This provides an effective way to develop amorphous alloys with excellent magnetic properties.

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