Thermodynamic mixing properties of olivine derived from lattice vibrations |
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| Authors: | Michel Henricus Gerardus Jacobs Bernard H W S de Jong |
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| Institution: | (1) Department of Theoretical Geophysics, Faculty of Geosciences, Utrecht University, Budapestlaan 4, 3584 CD Utrecht, The Netherlands;(2) Petrology Group, Faculty of Geosciences, Utrecht University, Budapestlaan 4, 3584 CD Utrecht, The Netherlands |
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| Abstract: | We use a lattice vibrational technique to derive thermophysical and thermochemical properties of fayalite, Fe2SiO4. This semi-empirical technique is based on an extension of Kieffer’s model to incorporate details of the phonon spectrum.
It includes treatment of intrinsic anharmonicity and electronic effects based on crystal field theory. We extend it to predict
thermodynamic mixing properties of olivine (Mg,Fe)2SiO4
solid solutions by using results of our previous work on the system MgO–SiO2. Achieving this requires a relation between phonon frequency and composition and a composition relation for the energy of
the static lattice. Directed by experimental Raman spectroscopic data for specific optic modes in magnesium–iron solid solutions
of olivine and pyroxene we use an empirical relation for the composition dependence for phonon frequencies. We show that lattice
vibrations have a large effect on the excess entropy and that the static lattice contribution and lattice vibrations have
a large impact on excess enthalpy and excess Gibbs energy. Our model indicates that compositional effects in electronic and
magnetic properties are negligible. The compositional variation the Néel temperature has a large impact on excess heat capacity
for temperatures below 100 K. |
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| Keywords: | Excess properties Anharmonicity Equation of state Crystal field Lattice vibrations |
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