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

Abstract

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 CuxZr100−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 CuxZr100−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.