Mixing effect in Zr-Cu metallic liquids

XA Luo and H Kang and XF Niu and JW Qiao and KK Song and WM Wang and JY Qin and SP Pan, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 30, 085011 (2022).

DOI: 10.1088/1361-651X/ac9d56

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, (Delta H (m)) mixing volume (Delta V (m)), mixing coordination number (Delta Z (m)) and mixing diffusion coefficient (Delta D (m)) are studied in this work. Remarkably, it is found that all the mixing properties (Delta P (m)) can be described by a common equation, Delta P (m) = a(P) (T) + b(P) (T)* (c (Zr) - c (Cu))*c (Zr)*c (Cu). In addition, it is found that all the fitting coefficients of a(P) (T) and most of b(P) (T) show a quadratic dependence of temperature. Moreover, it is found that Delta H (m), Delta V (m) and Delta D (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.

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