Microalloying effect in ternary Al-Sm-X (X = Ag, Au, Cu) metallic glasses studied by ab initio molecular dynamics
J Xi and G Bokas and LE Schultz and M Gao and L Zhao and Y Shen and JH Perepezko and D Morgan and I Szlufarska, COMPUTATIONAL MATERIALS SCIENCE, 185, 109958 (2020).
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.
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