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Practical Problems in Calculating Thermodynamic Functions for Crystalline Substances from Empirical Force Fields

  • Chapter
Thermodynamic Data

Part of the book series: Advances in Physical Geochemistry ((PHYSICAL GEOCHE,volume 10))

Abstract

The correlation between the structure and thermodynamic properties of minerals has long been considered fundamental. Besides the first-law functions, it is possible to calculate entropy and free energy for a pure ideal crystal if the vibrational properties are taken into account. These calculations imply the precise evaluation of spectroscopic data (Raman, IR, phonon dispersion curves) and allow good estimates of elastic properties and atomic displacement parameters.

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Authors and Affiliations

  1. Department of Earth Sciences, University of Milan, Via Botticelli 23, I-20133, Milan, Italy

    C. M. Gramaccioli

  2. CNR, Centro per lo Studio delle Relazioni tra Struttura e Reattivita Chimica, Via Golgi 19, I-20133, Milan, Italy

    T. Pilati

Authors
  1. C. M. Gramaccioli
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  2. T. Pilati
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Editors and Affiliations

  1. Planetary Geochemistry Program Institute of Geology, Uppsala University, Box 555, S-75122, Uppsala, Sweden

    Surendra K. Saxena

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Gramaccioli, C.M., Pilati, T. (1992). Practical Problems in Calculating Thermodynamic Functions for Crystalline Substances from Empirical Force Fields. In: Saxena, S.K. (eds) Thermodynamic Data. Advances in Physical Geochemistry, vol 10. Springer, New York, NY. https://doi.org/10.1007/978-1-4612-2842-4_8

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  • DOI: https://doi.org/10.1007/978-1-4612-2842-4_8

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