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arXiv · 2506.09757

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

T. Bryk·O. Bakai·A. P. Seitsonen
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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.

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T. Bryk, O. Bakai, A. P. Seitsonen. 2025-06-11. Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study. https://doi.org/10.5488/cmp.28.23301

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