Инд. авторы:	Sagatova D.N, Shatskiy A.F., Gavryushkin P.N., Sagatov N.E., Litasov K.D.
Заглавие:	Stability of ca2co4- pnma against the main mantle minerals from ab initio computations
Библ. ссылка:	Sagatova D.N, Shatskiy A.F., Gavryushkin P.N., Sagatov N.E., Litasov K.D. Stability of ca2co4- pnma against the main mantle minerals from ab initio computations // ACS Earth and Space Chemistry. - 2021. - Vol.5. - Iss. 7. - P.1709-1715. - ISSN 2472-3452.
Внешние системы:	DOI: 10.1021/acsearthspacechem.1c00065; РИНЦ: 46910610;
Реферат:	eng: Recently, calcium orthocarbonate (Ca2CO4-Pnma) has been predicted to be stable under P-T conditions of the Earth's transition zone and the lower mantle. Here, we investigate its stability against the main mantle minerals in the pressure range of 20-100 GPa and temperatures of 1000-2000 K, based on the density functional theory within quasi-harmonic approximation. We found that Ca2CO4 appears in equilibrium with MgO (periclase) in the whole studied P-T range, while its coexistence with MgSiO3 (bridgmanite) is prohibited owing to the following reactions: Ca2CO4 + 2MgSiO3 → 2CaSiO3 + MgCO3 + MgO and Ca2CO4 + MgSiO3 + SiO2 → 2CaSiO3 + MgCO3. Our results revealed that Ca2CO4 can coexist with SiO2 up to 70-90 GPa at 500-2000 K where it reacts to produce carbon dioxide and Ca-perovskite, Ca2CO4 + 2SiO2 → 2CaSiO3 + CO2, typically observed as inclusions in ultradeep diamonds.
Ключевые слова:	Quasi-harmonic approximation; lower mantle; calcium orthocarbonate; density functional theory; deep carbon cycle;
Издано:	2021
Физ. характеристика:	с.1709-1715
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