Calculation assisted composition design of Fe-based amorphous alloys

Combining calculation to accelerate the composition design of Fe-based amorphous alloys is of paramount importance for diversifying the alloy systems and applications. In this study, the constituent elements in Fe-based amorphous alloys and the parameters affecting glass-forming ability (GFA) were statistically analyzed. Taking a simple FePC bulk amorphous alloy system as the model material, the ternary phase diagram and the parameters affecting GFA were carefully calculated. Accordingly, optimal FePC alloys with a critical diameter (dc) of 1.5 mm were obtained in the composition range of 78 ≤ Fe ≤ 80 and 11 ≤ P ≤ 13 at.%. This composition design strategy was further evaluated in FeCoNiPC alloy. The optimal Fe72–76Co3–6Ni1–4P13C7 (at.%) alloys exhibit an improved dc of 2 mm. These criteria are quite effective in accelerating the composition design of Fe-based amorphous alloys, and can also be extended to other multi-component alloy systems to discover high GFA amorphous alloys.