The knowledge of the P, T behavior of talc is very important in mineralogical–petrological and geophysical research fields because talc can be considered a hydrous phase that can recycle water into the Earth’s mantle and also an important mineral in both industrial and technological applications. However, very few works have been presented to fully characterize the thermodynamic properties of this mineral, especially at atomic scale. In a previous work, we modeled the structural and mechanical properties of talc using the B3LYP-D* hybrid density functional, which included a correction for the dispersive forces and all-electron Gaussian-type orbital basis sets. The results were in good agreement with single-crystal X-ray and neutron diffraction experimental data. Here, we extend the investigation to the thermochemical and thermophysical properties of talc using the same density functional approach and the quasi-harmonic approximation, providing the thermal equation of state, the heat capacity and the entropy of the mineral at different P, T conditions.

Density functional investigation of the thermophysical and thermochemical properties of talc [Mg3Si4O10(OH)2] / Ulian, Gianfranco; Valdrè, Giovanni. - In: PHYSICS AND CHEMISTRY OF MINERALS. - ISSN 0342-1791. - STAMPA. - 42:2(2015), pp. 151-162. [10.1007/s00269-014-0708-7]

Density functional investigation of the thermophysical and thermochemical properties of talc [Mg3Si4O10(OH)2]

ULIAN, GIANFRANCO;VALDRE', GIOVANNI
2015

Abstract

The knowledge of the P, T behavior of talc is very important in mineralogical–petrological and geophysical research fields because talc can be considered a hydrous phase that can recycle water into the Earth’s mantle and also an important mineral in both industrial and technological applications. However, very few works have been presented to fully characterize the thermodynamic properties of this mineral, especially at atomic scale. In a previous work, we modeled the structural and mechanical properties of talc using the B3LYP-D* hybrid density functional, which included a correction for the dispersive forces and all-electron Gaussian-type orbital basis sets. The results were in good agreement with single-crystal X-ray and neutron diffraction experimental data. Here, we extend the investigation to the thermochemical and thermophysical properties of talc using the same density functional approach and the quasi-harmonic approximation, providing the thermal equation of state, the heat capacity and the entropy of the mineral at different P, T conditions.
2015
Density functional investigation of the thermophysical and thermochemical properties of talc [Mg3Si4O10(OH)2] / Ulian, Gianfranco; Valdrè, Giovanni. - In: PHYSICS AND CHEMISTRY OF MINERALS. - ISSN 0342-1791. - STAMPA. - 42:2(2015), pp. 151-162. [10.1007/s00269-014-0708-7]
Ulian, Gianfranco; Valdrè, Giovanni
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/550117
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