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

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This study presents a thermodynamic model for ice Ih, accurately predicting its thermophysical properties using new thermal expansion and bulk modulus data. The model accounts for lattice vibrations and minor anomalies, fitting experimental results comprehensively.

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Area of Science:

  • Thermodynamics
  • Condensed Matter Physics
  • Materials Science

Background:

  • Accurate modeling of ice Ih thermophysical properties is crucial for understanding its behavior across its stability range.
  • Existing models may not fully capture the complex interplay of factors influencing ice properties.

Purpose of the Study:

  • To develop a coherent thermodynamic model for ice Ih.
  • To accurately predict key thermophysical properties, including thermal expansion and bulk modulus.
  • To provide a basis for comparing with existing data on phonon density of states and Grüneisen parameters.

Main Methods:

  • Utilized new data on thermal expansion of ice Ih with temperature at ambient pressure.
  • Incorporated new evaluations of the bulk modulus.
  • Employed the quasi-harmonic approximation with Debye and Einstein terms, including explicit anharmonicity.

Main Results:

  • The developed model accurately fits the main features of experimental data for ice Ih.
  • The model successfully represents dominant contributions from lattice vibrations and minor anomalies.
  • Provides a foundation for comparing with prior determinations of phonon density of states and Grüneisen parameters.

Conclusions:

  • A coherent thermodynamic model for ice Ih has been established.
  • The model effectively captures the thermophysical properties of ice Ih over its stability range.
  • This work facilitates further research and validation against experimental and theoretical data.