The relationship between the stability of glass-forming Fe-based liquid alloys and the metalloid-centered clusters

Abstract

This article considers the roles of metalloids in two typical Fe-based glass former alloys (Fe78Si9B13 and Fe80P11C9) in liquid state by using ab initio molecular dynamics simulations. It presents that Fe78Si9B13 alloy is mainly composed of B-centered prism-like clusters and bcc-like Fe-Si solid solution, while P-centered antiprism-like and C-centered prism-like clusters dominate in Fe80P11C9 alloy. The different liquid stabilities of the two alloys can be attributed to the different local environments around P and Si atoms and the different avoidance of metalloid atoms. The appearance of supercooled liquid region for metallic glasses has gained a better understanding based on these models.