First principle study on the Si effect in the Fe-based soft magnetic nano-crystalline alloys

The contributing effects of Si inclusion on the fabrication and performance of the Fe-based amorphous/nano-crystalline alloys were extensively studied with the first principle molecular dynamics simulation method. Si is found to have complicated impact on the formation of amorphous structure as it is structurally preferred to crystallize with Fe but energetically beneficial to stabilize the amorphous when reaching high concentration. The inclusion of Si is also found to cause the increase of the crystallization temperature and give rise to better controllability of the nano-crystallization process for better magnetic softness. Magnetically, Si can always reduce the saturation magnetization in the Fe-based alloy but also can indirectly help decreasing the overall coercivity of the Fe-based nano-crystalline alloy.