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- W1784591841 abstract "The equation of state and high pressure (>200 GPa) behavior of magnesite were investigated using first principles pseudopotential calculations based upon density functional theory within the generalized gradient approximation. Using a third-order Birch-Mumahan equation, the calculations predict a bulk modulus KT(0) = 99.0(5) GPa with a მK/მP = 4.28(1); with a fixed მK/მP = 4, the KT(0) is 111(1) GPa. The results show very good agreement with recent experimental data. The simulations also confirm experimental studies which show that the CO3 groups are rigid incompressible units while the Mg-O bond length undergoes significant compression. The fully relaxed calculations show no phase transition within this pressure range, and therefore magnesite may be stable throughout the lower mantle subject to temperature destabilization." @default.
- W1784591841 created "2016-06-24" @default.
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- W1784591841 date "1999-10-01" @default.
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- W1784591841 title "First principles calculations on the high-pressure behavior of magnesite" @default.
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- W1784591841 doi "https://doi.org/10.2138/am-1999-1017" @default.
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