Information entropy of liquid metals

TL;DR

This paper introduces a method using first principles molecular dynamics to accurately calculate the entropy of liquid metals by accounting for correlation effects, validated against experimental data and extended to alloys.

Contribution

It presents a novel approach to compute liquid metal entropies from pair correlations, including electronic and many-body effects, improving accuracy over previous models.

Findings

Good agreement with experimental entropy measurements for Al and Cu

Method successfully predicts entropy of Al-Cu alloy

Discussions on electronic entropy and many-body correlation corrections

Abstract

Correlations reduce the configurational entropies of liquids below their ideal gas limits. By means of first principles molecular dynamics simulations, we obtain accurate pair correlation functions of liquid metals, then subtract the mutual information content of these correlations from the ideal gas entropies to predict the absolute entropies over a broad range of temperatures. We apply this method to liquid aluminum and copper and demonstrate good agreement with experimental measurements, then we apply it to predict the entropy of a liquid aluminum-copper alloy. Corrections due to electronic entropy and many-body correlations are discussed.