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• W2050889015 abstract "In the present study, we computed the thermo-chemical and thermo-physical properties of the 2M 1 polytype of muscovite in the 0-10 GPa and 0-900 K ranges, using the hybrid DFT/B3LYP-D* density functional, corrected to take into account dispersive forces, and by using the quasi-harmonic approximation. The bulk modulus K T0 of muscovite, its first derivative K′, and the unit-cell volume at zero pressure V 0 at 298.15 K, calculated using a third-order Birch-Murnaghan equation of state, were K T0 = 59.93 GPa, K′ = 7.84, and V 0 = 940.6 Å 3 . Our theoretical data are in good agreement with previous experimental results obtained by X‑ray diffraction. Thermal bulk moduli, K T , thermal expansion coefficients, α T , and heat capacity at different P-T conditions are given, which could be useful in both geophysical and technological applications. The results of this kind of analysis can be used in the study of the thermodynamic properties of solid phases at physical conditions that are difficult to obtain during experimental procedures, especially under controlled high pressures and temperatures." @default.
• W2050889015 created "2016-06-24" @default.
• W2050889015 creator A5055176548 @default.
• W2050889015 creator A5069390089 @default.
• W2050889015 date "2015-04-01" @default.
• W2050889015 modified "2023-10-17" @default.
• W2050889015 title "Density functional investigation of the thermo-physical and thermo-chemical properties of 2M1 muscovite" @default.
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• W2050889015 doi "https://doi.org/10.2138/am-2015-5086" @default.
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