Theoretical Prediction and Experimental Validation of the Glass-Forming Ability and Magnetic Properties of Fe-Si-B Metallic Glasses from Atomic Structures

Developing new soft magnetic amorphous alloys with a low cost and high saturation magnetization (B(s)) in a simple alloy system has attracted substantial attention for industrialization and commercialization. Herein, the glass-forming ability (GFA), thermodynamic properties, soft magnetic properties, and atomic structures of Fe(80+x)Si(5−x)B(15) (x = 0–4) amorphous soft magnetic alloys were investigated by ab initio molecular dynamics (AIMD) simulations and experiments. The pair distribution function (PDF), Voronoi polyhedron (VP), coordination number (CN), and chemical short- range order (CSRO) were analyzed based on the AIMD simulations for elucidating the correlations between the atomic structures with the glass-forming ability and magnetic properties. For the studied compositions, the Fe(82)Si(3)B(15) amorphous alloy was found to exhibit the strongest solute–solute avoidance effect, the longest Fe-Fe bond, a relatively high partial CN for the Fe-Fe pair, and the most pronounced tendency to form more stable clusters. The simulation results indicated that Fe(82)Si(3)B(15) was the optimum composition balancing the saturation magnetization and the GFA. This prediction was confirmed by experimental observations. The presented work provides a reference for synthesizing new Fe-Si-B magnetic amorphous alloys.