Pressure induced structural and dynamical changes in liquid Si. An ab-initio study

TL;DR

This study uses ab-initio molecular dynamics to investigate how high pressure affects the structure and dynamics of liquid silicon, revealing significant changes between 8 and 14 GPa.

Contribution

It provides new insights into pressure-induced structural and dynamical transformations in liquid silicon using orbital free ab-initio methods.

Findings

Qualitative agreement with experimental static structure data

Structural changes observed between 8 and 14 GPa

Pressure significantly affects dynamic properties of liquid Si

Abstract

The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static structure shows qualitative agreement with the available experimental data. We analize the remarkable structural changes occurring between 8 and 14 GPa along with its effect on several dynamic properties.