Liquid metals: early contributions and some recent developments

TL;DR

This paper reviews the historical and recent advances in the theoretical understanding of liquid metals, highlighting methods from early perturbation theories to modern ab initio simulations, with a focus on gallium and glass-forming alloys.

Contribution

It provides a comprehensive overview of the evolution of theoretical approaches to liquid metals, emphasizing the integration of classical and ab initio methods.

Findings

Progress in perturbation theory and pseudo-potentials for liquid gallium

Recent combination of ab initio and classical molecular dynamics for alloys

Enhanced understanding of liquid metal structures and behaviors

Abstract

We illustrate in this contribution the progress in the theoretical study of liquid metals made in the last decades, starting from the example of liquid gallium and the early work in Jean-Pierre Badiali's group. This was based on the combination of the perturbation theory with pseudo-potentials for the electrons and the liquid state theory for the ions. More recent developments combining ab initio and classical molecular dynamics simulations are finally illustrated on the example of glass forming alloys.