Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice
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| Format: | Preprint |
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2024
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| _version_ | 1866929276321792000 |
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| author | Cherubini, Marco Monacelli, Lorenzo Yang, Bingjia Car, Roberto Casula, Michele Mauri, Francesco |
| author_facet | Cherubini, Marco Monacelli, Lorenzo Yang, Bingjia Car, Roberto Casula, Michele Mauri, Francesco |
| contents | We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII (with asymmetric H-bonds) and phase X (with symmetric H-bonds) by 65 GPa from its classical value of 116 GPa at 0K. Moreover, quantum effects make it temperature-independent over a wide temperature range (0K-300K), in agreement with experimental estimates obtained through vibrational spectroscopy and in striking contrast to the strong temperature dependence found in the classical approximation. The equation of state shows fingerprints of the transition in accordance with experimental evidence. Additionally, we demonstrate that, within our approach, proton disorder in phase VII has a negligible impact on the occurrence of phase X. Finally, we reproduce with high accuracy the 10 GPa isotope shift due to the hydrogen-to-deuterium substitution. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2403_09238 |
| institution | arXiv |
| publishDate | 2024 |
| record_format | arxiv |
| spellingShingle | Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice Cherubini, Marco Monacelli, Lorenzo Yang, Bingjia Car, Roberto Casula, Michele Mauri, Francesco Other Condensed Matter Materials Science We investigate the structural and thermodynamic properties of high-pressure ice by incorporating quantum anharmonicity at a non-perturbative level. Quantum fluctuations reduce the critical pressure of the phase transition between phase VIII (with asymmetric H-bonds) and phase X (with symmetric H-bonds) by 65 GPa from its classical value of 116 GPa at 0K. Moreover, quantum effects make it temperature-independent over a wide temperature range (0K-300K), in agreement with experimental estimates obtained through vibrational spectroscopy and in striking contrast to the strong temperature dependence found in the classical approximation. The equation of state shows fingerprints of the transition in accordance with experimental evidence. Additionally, we demonstrate that, within our approach, proton disorder in phase VII has a negligible impact on the occurrence of phase X. Finally, we reproduce with high accuracy the 10 GPa isotope shift due to the hydrogen-to-deuterium substitution. |
| title | Quantum effects in the H-bond symmetrization and in the thermodynamic properties of high pressure ice |
| topic | Other Condensed Matter Materials Science |
| url | https://arxiv.org/abs/2403.09238 |