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

摘要

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 (T_(rg)) of Cu_xZr_(100-x) alloys (x=46, 50, 62) were simulated by molecular dynamics using tight-binding potentials. Glass transition temperature (T_g) and melting temperature (T_m) of each alloy were calculated separately to obtain T_(rg) (=T_g/T_m) as an indicator of GFA. It is shown that the calculated T_g and T_(rg) values of Cu_xZr_(100-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.