Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical Study
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Otros documentos de la autoría: Pereira, André L. J.; Sans, Juan A.; Villaplana, Rosario; Gomis Hilario, Óscar; Manjón, F. J.; Rodríguez Hernández, P.; Muñoz, Alfonso; Popescu, Catalin; Beltran, Armando
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http://dx.doi.org/10.1021/jp507826j |
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Título
Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical StudyAutoría
Fecha de publicación
2014-09Editor
American Chemical SocietyCita bibliográfica
PEREIRA, A. L. J., et al. Isostructural Second-Order Phase Transition of β-Bi2O3 at High Pressures: An Experimental and Theoretical Study. The Journal of Physical Chemistry C, 2014, 118.40: 23189-23201.Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://pubs.acs.org/doi/abs/10.1021/jp507826jVersión
info:eu-repo/semantics/publishedVersionPalabras clave / Materias
Resumen
We report a joint experimental and theoretical study of the structural and vibrational properties of synthetic sphaerobismoite (β-Bi2O3) at high pressures in which room-temperature angle-dispersive X-ray diffraction ... [+]
We report a joint experimental and theoretical study of the structural and vibrational properties of synthetic sphaerobismoite (β-Bi2O3) at high pressures in which room-temperature angle-dispersive X-ray diffraction (XRD) and Raman scattering measurements have been complemented with ab initio total-energy and lattice dynamics calculations. Striking changes in Raman spectra were observed around 2 GPa, whereas X-ray diffraction measurements evidence no change in the tetragonal symmetry of the compound up to 20 GPa; however, a significant change exists in the compressibility when increasing pressure above 2 GPa. These features have been understood by means of theoretical calculations, which show that β-Bi2O3 undergoes a pressure-induced isostructural phase transition near 2 GPa. In the new isostructural β′ phase, the Bi3+ and O2– environments become more regular than those in the original β phase because of the strong decrease in the activity of the lone electron pair of Bi above 2 GPa. Raman measurements and theoretical calculations provide evidence of the second-order nature of the pressure-induced isostructural transition. Above 20 GPa, XRD measurements suggest a partial amorphization of the sample despite Raman measurements still show weak peaks, probably related to a new unknown phase, which remains up to 27 GPa. On pressure release, XRD patterns and Raman spectra below 2 GPa correspond to elemental Bi–I, thus evidencing a pressure-induced decomposition of the sample during downstroke. [-]
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J. Phys. Chem. C, 2014, 118 (40)Derechos de acceso
opyright © 2014 American Chemical Society
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