IR absorption of silicate glasses studied by ion dynamics computer simulation. I. IR spectra of SiO2 glass in the rigid ion model approximation

Mahin Hemmati, Charles Angell

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

IR spectra, calculated by the ion dynamics computer simulation method (IDCS), are presented for a variety of pair potential models of silica. A number of factors entering the determination of the reliability of the calculated spectral frequencies and line.shapes are investigated. Major differences are found between characteristic IR frequencies calculated from the different pair potentials, all of which give comparable radial distribution functions. All pair models have a common failing: they predict principal IR peak separations which are too small. We relate this finding to a common failure of pair models to account for the experimental intertetrahedral bond angle. The greater sensitivity to pair potential of the IR spectrum over radial distribution function is consistent with the proposed sensitivity series: structure < spectra < relaxation which may be associated with features of the potential which determine these different classes of properties.

Original languageEnglish (US)
Pages (from-to)236-249
Number of pages14
JournalJournal of Non-Crystalline Solids
Volume217
Issue number2-3
StatePublished - Sep 1997

Fingerprint

Silicates
silicates
computerized simulation
Ions
Glass
Distribution functions
glass
Computer simulation
approximation
radial distribution
ions
distribution functions
Silicon Dioxide
sensitivity
Silica
silicon dioxide

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

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abstract = "IR spectra, calculated by the ion dynamics computer simulation method (IDCS), are presented for a variety of pair potential models of silica. A number of factors entering the determination of the reliability of the calculated spectral frequencies and line.shapes are investigated. Major differences are found between characteristic IR frequencies calculated from the different pair potentials, all of which give comparable radial distribution functions. All pair models have a common failing: they predict principal IR peak separations which are too small. We relate this finding to a common failure of pair models to account for the experimental intertetrahedral bond angle. The greater sensitivity to pair potential of the IR spectrum over radial distribution function is consistent with the proposed sensitivity series: structure < spectra < relaxation which may be associated with features of the potential which determine these different classes of properties.",
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T1 - IR absorption of silicate glasses studied by ion dynamics computer simulation. I. IR spectra of SiO2 glass in the rigid ion model approximation

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N2 - IR spectra, calculated by the ion dynamics computer simulation method (IDCS), are presented for a variety of pair potential models of silica. A number of factors entering the determination of the reliability of the calculated spectral frequencies and line.shapes are investigated. Major differences are found between characteristic IR frequencies calculated from the different pair potentials, all of which give comparable radial distribution functions. All pair models have a common failing: they predict principal IR peak separations which are too small. We relate this finding to a common failure of pair models to account for the experimental intertetrahedral bond angle. The greater sensitivity to pair potential of the IR spectrum over radial distribution function is consistent with the proposed sensitivity series: structure < spectra < relaxation which may be associated with features of the potential which determine these different classes of properties.

AB - IR spectra, calculated by the ion dynamics computer simulation method (IDCS), are presented for a variety of pair potential models of silica. A number of factors entering the determination of the reliability of the calculated spectral frequencies and line.shapes are investigated. Major differences are found between characteristic IR frequencies calculated from the different pair potentials, all of which give comparable radial distribution functions. All pair models have a common failing: they predict principal IR peak separations which are too small. We relate this finding to a common failure of pair models to account for the experimental intertetrahedral bond angle. The greater sensitivity to pair potential of the IR spectrum over radial distribution function is consistent with the proposed sensitivity series: structure < spectra < relaxation which may be associated with features of the potential which determine these different classes of properties.

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