CaSO4 and its pressure-induced phase transitions. A density functional theory study
Impacto
Scholar |
Otros documentos de la autoría: Gracia, Lourdes; Beltran, Armando; Errandonea, Daniel; Andres, Juan
Metadatos
Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
comunitat-uji-handle4:
INVESTIGACIONEste recurso está restringido
http://dx.doi.org/10.1021/ic202056b |
Metadatos
Título
CaSO4 and its pressure-induced phase transitions. A density functional theory studyFecha de publicación
2012-02Editor
American Chemical SocietyISSN
0020-1669Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
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 ... [+]
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. [-]
Publicado en
Inorganic Chemistry (Feb. 2012), vol. 51, no. 3, 1751–1759Derechos de acceso
http://rightsstatements.org/vocab/CNE/1.0/
info:eu-repo/semantics/restrictedAccess
info:eu-repo/semantics/restrictedAccess
Aparece en las colecciones
- QFA_Articles [811]