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

Taras Bryk; Oleksandr  Bakai; A. P. Seitsonen

doi:10.5488/cmp.28.23301

Authors

T. Bryk Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii Str., 79011 Lviv, Ukraine; Lviv Polytechnic National University, 12 S. Bandera Str., 79013 Lviv, Ukraine https://orcid.org/0000-0002-4360-0634
O. Bakai Akhiezer Institute for Theoretical Physics, National Science Center “Kharkiv Institute of Physics and Technology” of NAS of Ukraine, 61108 Kharkiv, Ukraine
A. P. Seitsonen Département de Chimie, École Normale Supérieure, 24 rue Lhomond, 75005 Paris, France https://orcid.org/0000-0003-4331-0650

DOI:

https://doi.org/10.5488/cmp.28.23301

Keywords:

elastic properties, liquids, sound propagation, ab initio molecular dynamics

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/cm³ . 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/cm³ , 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.

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