CaSO4 and its pressure-induced phase transitions. A density functional theory study.
Inorg Chem
; 51(3): 1751-9, 2012 Feb 06.
Article
em En
| MEDLINE
| ID: mdl-22221013
ABSTRACT
Theoretical investigations concerning possible calcium sulfate, CaSO(4), high-pressure polymorphs have been carried out. Total-energy calculations and geometry optimizations have been performed by using density functional theory at the B3LYP level for all crystal structures considered. The following sequence of pressure-driven structural transitions has been found anhydrite, Cmcm (in parentheses the transition pressure) â monazite-type, P2(1)/n (5 GPa) â barite-type, Pnma (8 GPa), and scheelite-type, I4(1)/a (8 GPa). The equation of state of the different polymorphs is determined, while their corresponding vibrational properties have been calculated and compared with previous theoretical results and experimental data.
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MEDLINE
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2012
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Article