Estimated partial pair correlation functions in Cu–Zr liquids

Abstract While X-ray scattering studies can provide some insight into the average topological structures of liquids, they provide limited information on chemical ordering. Combined X-ray and neutron scattering studies can address this limitation, but are often difficult, time consuming and expensive, if isotopes are used for the neutron scattering measurements. Further, it is extremely difficult to make neutron scattering studies of reactive liquids like the Zr-based alloys of interest as metallic glass formers, particularly in the supercooled state. Here, a method for obtaining some chemical information that was applied previously to Cu–Zr glasses is used to obtain estimates of the partial pair correlation functions of their liquids. X-ray scattering data from Cu–Zr liquids with a range of chemical combinations are combined with molecular dynamics study results for one composition to consistently construct the partial pair correlations. The total pair correlation functions calculated using these partials agree well with the experimental data.