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Thermodynamic properties of carbonates at high pressures from vibrational modelling

Jan Matas, Philippe Gillet, Yanick Ricard and Isabelle Martinez
Thermodynamic properties of carbonates at high pressures from vibrational modelling
European Journal of Mineralogy (August 2000) 12 (4): 703-720

Abstract

Simplified vibrational densities of states for five different carbonates are constructed using measured IR and Raman spectra. From the spectroscopic models we calculate thermodynamic and thermoelastic properties of magnesite, calcite, aragonite, dolomite, and siderite. The effects of temperature and pressure on the vibrational frequencies are explicitly introduced into the computations. These spectroscopic models provide high level agreement with the measured values of entropy and heat capacity (within + or -2%), with the exception of aragonite (within + or -5% above 600 K) due to its breakdown to calcite. For the molar volumes the agreement is within + or -0.5%. The Gibbs free energies of each mineral are then computed in order to obtain pressure and temperature equilibrium conditions for different chemical reactions involving carbonates. Comparing the predicted phase diagrams with those experimentally determined provides an additional constraint on the validity of spectroscopic models and in the values of formation enthalpies.


ISSN: 0935-1221
Serial Title: European Journal of Mineralogy
Serial Volume: 12
Serial Issue: 4
Title: Thermodynamic properties of carbonates at high pressures from vibrational modelling
Affiliation: Ecole Normale Superieure de Lyon, Laboratoire de Sciences de la Terre, Lyon, France
Pages: 703-720
Published: 200008
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Federal Republic of Germany
References: 80
Accession Number: 2001-025984
Categories: Geophysics of minerals and rocks
Document Type: Serial
Bibliographic Level: Analytic
Illustration Description: illus. incl. 5 tables
Secondary Affiliation: Institut de Physique du Globe de Paris, FRA, France
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2020, American Geosciences Institute.
Update Code: 200109
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