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Detailed Reference Information |
Sherman, D.M. (1993). Equation of state and high-pressure phase transitions of stishovite (SiO2): Ab initio (periodic Hartree-Fock) results. Journal of Geophysical Research 98: doi: 10.1029/93JB00783. issn: 0148-0227. |
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The possibility that free SiO2 may exist at the core mantle boundary motivates a first-principles investigation of the equation of state and possible phase transitions of stishovite using periodic Hartree-Fock theory. Using a moderately extended basis set, the calculated equation of state is shown to be in close agreement with experimental results taken under hydrostatic conditions.When fit to a third-order Birch-Murnaghan equation, the Hartree-Fock total energies give V0=46.1 A3, K0=328 GPa, and K'=4.0. Moreover, the calculated equation of state is very close to that recently obtained using the linearized augmented plane wave method. The bonding in stishovite is unchanged by compression to 80% of its zero-pressure volume (corresponding to a pressure near 110 GPa). The possibility that stishovite might transform to a denser phase at high pressure is investigated by calculating the free energy of SiO2 in the modified-fluorite and α-PbO2 structures. The enthalpy of SiO2 with the fluorite and modified-fluorite structure is too high to allow those structures to be adopted. The 0 K enthalpy of silica in the α-PbO2 structure is within 10 kJ/mol of that of stishovite, and a transition to such a structure cannot be ruled out in the temperature regime of the lower mantle. However, the density of α-PbO2 structure SiO2 is only 2% greater than that of stishovite. ¿ American Geophysical Union 1993 |
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BACKGROUND DATA FILES |
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Abstract |
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Keywords
Mineral Physics, High-pressure behavior, Geochemistry, Composition of the core, Geochemistry, Composition of the mantle, Mineral Physics, Equations of state |
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Publisher
American Geophysical Union 2000 Florida Avenue N.W. Washington, D.C. 20009-1277 USA 1-202-462-6900 1-202-328-0566 service@agu.org |
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