Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field (Articolo in rivista)

Type

• Articolo in rivista (Classe)
• Prodotto della ricerca (Classe)

Label

• Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field (Articolo in rivista) (literal)

Anno

• 2006-01-01T00:00:00+01:00 (literal)

Alternative label

• Liang, YF; Miranda, CR; Scandolo, S (2006)
  Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field
  
  (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori

• Liang, YF; Miranda, CR; Scandolo, S (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume

• 125 (literal)

Note

• ISI Web of Science (WOS) (literal)

Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni

• SISSA, Int Sch Adv Studies, I-34014 Trieste, Italy; INFM Democritos, Natl Simulat Ctr, I-34014 Trieste, Italy; Int Ctr Theoret Phys, I-34014 Trieste, Italy (literal)

Titolo

• Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field (literal)

Abstract

• The general aim of this study is to test the reliability of polarizable model potentials for the prediction of vibrational (infrared and Raman) spectra in highly anharmonic systems such as high temperature crystalline phases. By using an ab initio parametrized interatomic potential for SiO2 and molecular dynamics simulations, we calculate the infrared and Raman spectra for quartz, cristobalite, and stishovite at various thermodynamic conditions. The model is found to perform very well in the prediction of infrared spectra. Raman peak positions are also reproduced very well by the model; however, Raman intensities calculated by explicitly taking the derivative of the polarizability with respect to the atomic displacements are found to be in poorer agreement than intensities calculated using a parametrized 'bond polarizability' model. Calculated spectra for the high temperature beta phases, where the role of dynamical disorder and anharmonicities is predominant, are found to be in excellent agreement with experiments. For the octahedral phases, our simulations are able to reproduce changes in the Raman spectra across the rutile-to-CaCl2 transition around 50 GPa, including the observed phonon softening. (c) 2006 American Institute of Physics. (literal)

Prodotto di

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Autore CNR

• SANDRO SCANDOLO (Unità di personale esterno)

Insieme di parole chiave

• Parole chiave di "Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field" (Insieme di parole chiave)

Incoming links:

Autore CNR di

• SANDRO SCANDOLO (Unità di personale esterno)

Prodotto

• Teoria, simulazione e progetto assistito dal calcolatore di materiali nanostrutturati (MD.P06.025.001) (Modulo)

Insieme di parole chiave di

• Parole chiave di "Infrared and Raman spectra of silica polymorphs from an ab initio parametrized polarizable force field" (Insieme di parole chiave)