LAUSR

Abstract The local environment of Cu47.5Zr47.5M5 (M = Ag and Al) metallic liquids and glasses has been studied in detail using the embedded atom method combined with molecular dynamics simulations. The effects of the addition of Al and Ag separately to CuZr-based alloys on the microstructure have been comprehensively discussed in terms of structural functions, bond angle distributions, coordination numbers and common neighbor analysis. The simulated structure factors and coordination numbers are in good agreement with the experimental results the literature. According to different analysis results, it has been observed that Ag prefers Zr to Cu and Al prefers Cu to Zr as the neighboring atom. Our results show that Al is much more effective than Ag in the development of the icosahedral short range order, although the short range order of both glass-forming liquids and glasses shows a strong dependence on Ag and Al additions. In addition, the atomic radii of Ag and Al atoms are very close to each other, but results have shown that Ag atoms (12 = CN ≤ 15) tend to form interestingly larger clusters than Al atoms (12 = CN ≤ 14).