Simulation of reduced glass transition temperature of Cu-Zr alloys by molecular dynamics

Estimation of glass forming ability (GFA) of alloys by simulation before experimental trial and errors has long been a tempting pursuit in exploration of bulk metallic glasses. Reduced glass transition temperature (Trg) of Cux Zr100-x alloys (x=46, 50, 62) were simulated by molecular dynamics using tight-binding potentials. Glass transition temperature (Tg) and melting temperature (Tm) of each alloy were calculated separately to obtain Trg (= Tg / Tm) as an indicator of GFA. It is shown that the calculated Tg and Trg values of Cux Zr100-x alloys are in agreement with experimental data within 2%-8%, and 5%-11%, respectively. Simulation as such provides a possibility to preliminarily sort out alloys worthy of experimental trials.