Magnetic Influence of Alloying Elements in Fe-Rich Amorphous Alloys Studied by Ab Initio Molecular Dynamics Simulations

The magnetic influence of silicon, boron, phosphorous, niobium, as well as Cu in Fe-rich amorphous was studied through ab initio molecular dynamics simulations. The small concentration of metalloids with large electronegativity is beneficial to the saturation magnetization of Fe-rich amorphous alloys, but may reduce the magnetization by p-d orbital hybridization with a large amount of inclusion. On the other hand, owing to their low electronegativity, early transition metals may bring excess electrons to the alloys system and reduce the effect of Fe electron absorption by boron or phosphorous; therefore, the inclusion of them will significantly reduce the magnetization of the alloy. The minor inclusion of Cu slightly exhibits negatively charged in Fe-rich amorphous alloys, which indicates that the transition metals with low electron losing tendency are acceptable in the alloy to maintain excellent soft magnetic properties with high magnetization.