4.7 Article

Coherent thermodynamic model for ice Ih-A model case for complex behavior

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JOURNAL OF CHEMICAL PHYSICS
卷 155, 期 2, 页码 -

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AIP Publishing
DOI: 10.1063/5.0049215

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New data and evaluations provide a basis for the thermodynamic modeling of ice Ih, with the model accurately fitting experimental data and providing a basis for comparison with previous determinations.
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 Gruneisen parameters.

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