Search results for " Mixing Gibbs energy"

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Fe-periclase reactivity at Earth's lower mantle conditions: Ab-initio geochemical modelling

2017

Intrinsic and extrinsic stability of the (Mg, Fe) O solid mixture in the Fe-Mg-Si-O system at high P, T conditions relevant to the Earth's mantle is investigated by the combination of quantum mechanical calculations (Hartree-26 Fock/DFT hybrid scheme), cluster expansion techniques and statistical thermodynamics. Iron in the (Mg, Fe) O binary mixture is assumed to be either in the low spin (LS) or in the high spin (HS) state. Un-mixing at solid state is observed only for the LS condition in the 23-42 GPa pressure range, whereas HS does not give rise to un-mixing. LS (Mg, Fe) O un-mixings are shown to be able to incorporate iron by subsolidus reactions with a reservoir of a virtual bridgmanit…

Subsolidus reaction modellingMgO-FeO binary010504 meteorology & atmospheric sciencesSilicate perovskiteLower mantle geochemical heterogeneitiesAnalytical chemistryAb initioLower mantle geochemical heterogeneities MgO-FeO binary Mixing Gibbs energy Pyrolitic geochemical mode Subsolidus reaction modellingMineralogyengineering.material010502 geochemistry & geophysics01 natural sciencesMantle (geology)Geochemistry and PetrologyMixing Gibbs energy0105 earth and related environmental sciencesPyrolitic geochemical modeSettore GEO/06 - MineralogiaPyrolitic geochemical modelAmbientaleDiamondHartreePartition coefficientengineeringPericlaseMgO-FeO binaryPyrolitic geochemical modelLower mantle geochemical heterogeneitiesSubsolidus reaction modellingMixing Gibbs energyGeologyCluster expansion
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