Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
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....
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| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Institute for Condensed Matter Physics
2025-06-01
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| Series: | Condensed Matter Physics |
| Subjects: | |
| Online Access: | https://cmpj2.icmp.lviv.ua/index.php/cmpj/article/view/160 |
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| Summary: | 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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| ISSN: | 1607-324X 2224-9079 |