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Calculated thermodynamic properties of silica polymorphs

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Abstract

Accurate interatomic potentials have been employed to compute the phonon density of states of αquartz, stishovite and coesite polymorphs of silica. The temperature variation of several thermodynamic properties is calculated by using the phonon density of states to describe the vibrational entropy contribution to the free energy. Results for these polymorphs are in surprisingly good agreement with available experimental data. Moreover, the microscopic origin of quantitative differences in the heat capacity behavior of low and high density polymorphs is established.

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Authors and Affiliations

  1. Department of Chemical Engineering and Materials Science, Minnesota Supercomputer Institute, University of Minnesota, 55455, Minneapolis, Minnesota, USA

    Nitin R. Keskar & James R. Chelikowsky

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  1. Nitin R. Keskar
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  2. James R. Chelikowsky
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Keskar, N.R., Chelikowsky, J.R. Calculated thermodynamic properties of silica polymorphs. Phys Chem Minerals 22, 233–240 (1995). https://doi.org/10.1007/BF00202256

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