Stokes-Einstein relation and excess entropy scaling law in liquid Copper

TL;DR

This study uses ab initio simulations to analyze the structural and dynamic properties of liquid copper, validating empirical relations like the Stokes-Einstein relation and the excess entropy scaling law.

Contribution

It provides a detailed ab initio validation of the Stokes-Einstein relation and the excess entropy scaling law in liquid copper, emphasizing the importance of accurate packing fraction determination.

Findings

Stokes-Einstein relation holds for liquid copper.

Excess entropy scaling law is valid with proper packing fraction calculation.

LDA results agree with experimental data for diffusion and viscosity.

Abstract

We report an ab initio study of structural and dynamic properties of liquid copper as a function of temperature. In particular, we have evaluated the temperature dependence of the self-diffusion coefficient from the velocity autocorrelation function as well the temperature dependence of the viscosity from the transverse current correlation function. We show that LDA based results are in close agreement with experimental data for both the self-diffusion coefficient and the viscosity over the temperature range investigated. Our findings are then used to test empirical approaches like the Stokes-Einstein relation and the excess entropy scaling law widely used in the literature. We show that the Stokes-Einstein relation is valid for the liquid phase and that the excess entropy scaling law proposed by Dzugutov is legitimate only if a self-consistent method for determining the packing fraction of the hard sphere reference liquid is used within the Carnahan-Starling approach to express the excess entropy.