Coherent thermodynamic model for ice I h —A model case for complex behavior
| Autor: | Wilfried B. Holzapfel, Stefan Klotz |
|---|---|
| Přispěvatelé: | Universität Paderborn (UPB), Institut de minéralogie, de physique des matériaux et de cosmochimie (IMPMC), Muséum national d'Histoire naturelle (MNHN)-Institut de recherche pour le développement [IRD] : UR206-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS) |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Quasi-harmonic approximation
General Physics and Astronomy Ice Ih Thermodynamics Neutron scattering 010402 general chemistry Glass transitions 01 natural sciences 7. Clean energy Stability (probability) Heat capacity Thermomechanical effects Thermal expansion Thermal effects Thermodynamic properties symbols.namesake 0103 physical sciences Physical and Theoretical Chemistry Bulk modulus 010306 general physics Debye Physics Basis (linear algebra) Anharmonicity Lattice dynamics 0104 chemical sciences symbols Phonons [PHYS.PHYS.PHYS-CHEM-PH]Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph] Isobars |
| Zdroj: | Journal of Chemical Physics Journal of Chemical Physics, American Institute of Physics, 2021, 155 (2), pp.024506. ⟨10.1063/5.0049215⟩ Journal of Chemical Physics, 2021, 155 (2), pp.024506. ⟨10.1063/5.0049215⟩ |
| ISSN: | 0021-9606 1089-7690 |
| Popis: | International audience; New data on the variation of the thermal expansion of ice Ih with temperature at ambient pressure together with new evaluations of the bulk modulus and earlier data for the heat capacity provide the basis for a coherent thermodynamic modeling of the main thermophysical properties of ice Ih over its whole range of stability. The quasi-harmonic approximation with one Debye term and seven Einstein terms, together with explicit anharmonicity, represents the dominant contribution next to minor “anomalies” from hydrogen ordering and lattice defects. The model accurately fits the main features of all experimental data and provides a basis for the comparison with earlier determinations of the phonon density of states and the Grüneisen parameters. |
| Databáze: | OpenAIRE |
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