Dynamical properties of liquid lithium above melting

TL;DR

This paper investigates the dynamical behavior of liquid lithium near its melting point using mode-coupling theory and molecular dynamics simulations, providing a comprehensive comparison with experimental data.

Contribution

It introduces a self-consistent theoretical scheme to predict dynamical properties from static structure and validates it with simulations and experiments.

Findings

Theoretical predictions agree with experimental data.

Molecular dynamics simulations support the mode-coupling results.

Dynamical properties near the melting point are characterized successfully.

Abstract

The dynamical properties of liquid lithium at several thermodynamic states near the triple point have been studied within the framework of the mode-coupling theory. We present a self-consistent scheme which, starting from the knowledge of the static structural properties of the liquid system, allows the theoretical calculation of several single-particle and collective dynamical properties. The study is complemented by performing Molecular Dynamics simulations, and the obtained results are compared with the available experimental data.