First-principle simulation on the crystallization tendency and enhanced magnetization of Fe76B19P5 amorphous alloy

Iron-based amorphous alloys have attracted a growing interest due to their potential in the application of magnetic coil production. However, the magnetization of this kind of material is usually low due to the lack of long range ordering and high alloying element content. In this paper, an Fe76B19P5 amorphous alloy was simulated with ab initio molecular dynamics based on a previous simulation work on an Fe76Si9B10P5 amorphous alloy exhibiting that electron absorbers such as B and P can help enhance the magnetization of nearby Fe atoms. The present simulation results show that replacing Si with B can destabilize the amorphous structure, making it easier to crystallize, but no separate alpha-Fe participation can be observed in experiments during annealing due to its high B/P content. The results also show an increase in saturation magnetization by 8% can be expected due to the intensified electron transfer from Fe to B/P, and the glass forming ability decreases correspondingly. The idea of enhancing electron transfer can be applied to the development of other Fe-based amorphous alloys for the purpose of larger saturation magnetization.