Abstract
The structural, magnetic, and electronic properties of Fe82Si4B10P4 metallic glass were systemically investigated by theoretical simulations. Strong atomic interaction between Fe and metalloid atoms can be observed, while the direct metalloid-metalloid atomic bonds are rare due to the solute-solute avoidance effect. The calculated value of saturation magnetic flux density (BS) is ~1.65 T, approaching to experimental result, which is contributed by not only the electron exchange between Fe and metalloid atoms, but also the p-d orbital hybridization of Fe atoms. Moreover, Fe atoms with neighboring P atom behaving larger magnetic moments reveals the important role of P element for promoting the BS value. The potential correlation between magnetic behaviors and the local atomic packing in this study sheds some light on the structural origin of the soft magnetic properties and, thereby the theoretical guidance for the development of new soft-magnetic metallic glasses.
Highlights
Fe-based metallic glasses, as one kind of soft magnetic materials, have great potential in applications on the fields of electronic information and new-energy automobile due to its cheap cost and excellent performance[1,2,3,4,5,6]
For Fe rich metallic glasses, it has been indicated by using ab initio molecular dynamics (AIMD) that Fe85Si2B9P4 requires fast annealing to attain optimum nano-crystallization due to considerably large diffusion rates of B and P caused by their low coordination numbers[12]
As the first step of structural analysis, the partial and total pair correlation functions (PCFs)[26] of Fe82Si4B10P4 are plotted in Fig. 1, which all of significant broad peaks are observed, demonstrating the appearance of amorphous structure
Summary
Fe-based metallic glasses, as one kind of soft magnetic materials, have great potential in applications on the fields of electronic information and new-energy automobile due to its cheap cost and excellent performance[1,2,3,4,5,6]. It is expected to clarify explicit structural feature and magnetic property in these alloys in view of atomic scale by using the theoretical simulation[11,12,13,14,15]. It has been explained theoretically that the excellent magnetic properties of Fe76Si9B10P5 metallic glass originate from structural characters that B/P centered clusters surrounded by high coordinated Fe atoms and sparse Si-rich regions[11]. The calculated value of BS is 1.65 T at 300 K, resulting from the interaction between Fe and metalloid elements and p-d orbital hybridization. These results are expected to provide wide perspective in developing novel electronic devices
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