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CaSO4 and its pressure-induced phase transitions. A density functional theory study
dc.contributor.author | Gracia, Lourdes | |
dc.contributor.author | Beltran, Armando | |
dc.contributor.author | Errandonea, Daniel | |
dc.contributor.author | Andres, Juan | |
dc.date.accessioned | 2013-07-29T09:09:19Z | |
dc.date.available | 2013-07-29T09:09:19Z | |
dc.date.issued | 2012-02 | |
dc.identifier.issn | 0020-1669 | |
dc.identifier.uri | http://hdl.handle.net/10234/71404 | |
dc.description.abstract | Theoretical investigations concerning possible calcium sulfate, CaSO4, 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) → monazite-type,P21/n (5 GPa) → barite-type, Pnma (8 GPa), and scheelite-type, I41/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. | ca_CA |
dc.format.extent | 9 p. | ca_CA |
dc.language.iso | eng | ca_CA |
dc.publisher | American Chemical Society | ca_CA |
dc.relation.isPartOf | Inorganic Chemistry (Feb. 2012), vol. 51, no. 3, 1751–1759 | ca_CA |
dc.rights.uri | http://rightsstatements.org/vocab/CNE/1.0/ | * |
dc.subject | Polymorphs | ca_CA |
dc.subject | Crystallography | ca_CA |
dc.subject | Liquid crystals | ca_CA |
dc.subject | Anhydrite | ca_CA |
dc.title | CaSO4 and its pressure-induced phase transitions. A density functional theory study | ca_CA |
dc.type | info:eu-repo/semantics/article | ca_CA |
dc.identifier.doi | http://dx.doi.org/10.1021/ic202056b | |
dc.rights.accessRights | info:eu-repo/semantics/restrictedAccess | ca_CA |
dc.type.version | info:eu-repo/semantics/publishedVersion | ca_CA |
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