Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
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arXiv
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| Autori principali: | , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| _version_ | 1866912448650412032 |
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| author | Bryk, T. Bakai, O. Seitsonen, A. P. |
| author_facet | Bryk, T. Bakai, O. Seitsonen, A. P. |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2506_09757 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study Bryk, T. Bakai, O. Seitsonen, A. P. Disordered Systems and Neural Networks Materials Science 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. |
| title | Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study |
| topic | Disordered Systems and Neural Networks Materials Science |
| url | https://arxiv.org/abs/2506.09757 |