Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study

TL;DR

This study uses ab initio molecular dynamics to investigate the elastic and electronic properties of fluid mercury across the metal-nonmetal transition at high temperature, revealing changes in charge screening, electronic structure, and mechanical response.

Contribution

It provides detailed ab initio simulations of fluid mercury's properties across the metal-nonmetal transition, including charge fluctuations and collective excitations.

Findings

Charge fluctuations indicate neutral atom-like screening below 9.25 g/cm³.

Emergence of a gap in electronic density of states at transition.

Variation of shear modulus and sound velocities with density.

Abstract

We report an ab initio molecular dynamics study of fluid mercury at temperature 1750 K in the range of densities 7-13.5 g/cm$^3$. Along this isothermal line we performed an analysis of total charge fluctuations, which make evidence of neutral atom-like screening in fluid Hg for densities less than 9.25 g/cm$^3$, which practically coincides with the emergence of the gap in electronic density of states. High-frequency shear modulus, high-frequency and adiabatic speeds of sound, shear viscosity, Maxwell relaxation time and dispersion of collective excitations are analyzed as a function of density along the isothermal line.