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• W1988758547 abstract "High-pressure phase transitions sequences in ${text{CaCO}}_{3}$, ${text{SrCO}}_{3}$, and ${text{BaCO}}_{3}$ are studied by first-principle electronic structure calculations. Each of the carbonates undergoes the aragonite to postaragonite phase transition with pressure in agreement with the experimental observation of Ono et al. However, the postaragonite to post-postaragonite phase transition, predicted by Oganov et al. and later observed in ${text{CaCO}}_{3}$, is unlikely to occur in ${text{SrCO}}_{3}$ and ${text{BaCO}}_{3}$. Hence, the concept that isostructural compounds will exhibit the same type of pressure-induced phase transitions has limitations. A change of the hybridization of the carbon atom from $s{p}^{2}$ to $s{p}^{3}$ within the $Pmcn$ phase occurs in each of compounds, thus the carbonates are likely to transform at very high pressure to structures with tetrahedral ${text{CO}}_{4}^{ensuremath{-}4}$ carbonate group." @default.
• W1988758547 created "2016-06-24" @default.
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• W1988758547 date "2010-11-22" @default.
• W1988758547 modified "2023-10-18" @default.
• W1988758547 title "High-pressure phase transformations in carbonates" @default.
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• W1988758547 doi "https://doi.org/10.1103/physrevb.82.184115" @default.
• W1988758547 hasPublicationYear "2010" @default.
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