Microalloying effect in ternary Al-Sm-X (X=Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics

TL;DR

This study uses ab initio molecular dynamics to analyze how microalloying elements affect the glass-forming ability of ternary Al-Sm-X metallic glasses, focusing on the ICO-like fraction as a predictive criterion.

Contribution

It demonstrates that the ICO-like fraction from AIMD simulations correlates with critical cooling rate, offering a new predictive tool for glass-forming ability in ternary metallic glasses.

Findings

ICO-like fraction can be precisely determined from AIMD

ICO-like fraction correlates with critical cooling rate

Potential for guiding glass-former screening

Abstract

The icosahedral-like polyhedral fraction (ICO-like fraction) has been studied as a criterion for predicting the glass-forming ability of bulk ternary metallic glasses, Al90Sm8X2 (X = Al (binary), Cu, Ag, Au), using ab initio molecular dynamics (AIMD) simulations. We found that the ICO-like fraction can be determined with adequate precision to explore correlations with AIMD simulations. We then demonstrated that ICO-like fraction correlates with the critical cooling rate, which is a widely used intrinsic measure of glass forming ability. These results suggest that the ICO-like fraction from AIMD simulations may offer a useful guide for searching and screening for good glass formers.