Mixing effect in Zr–Cu metallic liquids

Abstract

Abstract Understanding the mixing properties of liquids is important to design new materials; however, the mechanism of mixing effect is unclear. In this work, the mixing effect of Zr–Cu metallic liquids has been investigated via molecular dynamics simulations. Various mixing properties including mixing enthalpy, (ΔH m) mixing volume (ΔV m), mixing coordination number (ΔZ m) and mixing diffusion coefficient (ΔD m) are studied in this work. Remarkably, it is found that all the mixing properties (ΔP m) can be described by a common equation, ΔP m = [aP (T) + bP (T)* (c Zr − c Cu)]*c Zr*c Cu. In addition, it is found that all the fitting coefficients of aP (T) and most of bP (T) show a quadratic dependence of temperature. Moreover, it is found that ΔH m, ΔV m and ΔD m show linear correlations with each other at high temperatures, revealing close correlation between the thermodynamic and dynamic properties in metallic liquids. Our results are helpful to understand the mixing effects in metallic liquids.