New insights on the structure and properties of liquid metals

Abstract

This study provides a theoretical and computational study of acoustic and other derived associated properties through atomic-level structural functions using the square well (SW) model potential function. Thermodynamic perturbation theory with the SW attractive part over the hard sphere reference system has been applied to calculate isochoric heat capacity (C_v), isobaric heat capacity (C_p) and Grüneisen parameter (γ_G) through analytical expressions for temperature and pressure derivatives of atomic structure functions and diffusion coefficients. These computed parameters will be helpful in designing coolants for next-generation atomic reactors. The long wavelength limit of the static structure factor, S(0), is linked to a thermo-physical property, i.e. isothermal compressibility factor, β_T, through the relation S(0) = ρk_BTβ_T. The isothermal compressibility factor is then used to evaluate the sound velocity of metallic melts. This approach provides a strong background for understanding sound propagation in liquid metals based on their thermodynamic and structural properties. First peak position and peak intensity of S(k) and g(r) are the main features for a liquid. Thus, we compare our theoretical and computed results of three metals with available experimental and other simulated data. Furthermore, we apply the viscosity-entropy scaling law for SW liquids to determine the shear viscosity of all ten metals, which shows a satisfactory agreement with available experimental results.