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J. Appl. Phys. 105, 064913 (2009)
Simulation of reduced glass transition temperature of Cu–Zr alloys by molecular dynamics

Su-Wen Kao,1 Chi-Chuan Hwang,2 and Tsung-Shune Chin1,3
1Department of Materials Science and Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan, Republic of China
2Department of Engineering Sciences, National Cheng Kung University, Tainan 70101, Taiwan, Republic of China
3Department of Materials Science and Engineering, Feng Chia University, Taichung 40724, Taiwan, Republic of China

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. ©2009 American Institute of Physics

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