TY - JOUR
T1 - IR absorption of silicate glasses studied by ion dynamics computer simulation. I. IR spectra of SiO2 glass in the rigid ion model approximation
AU - Hemmati, Mahin
AU - Angell, Charles
N1 - Funding Information:
This work was supportedb y NSF grant No. DMR9108028-002W. e thank Walter Kob, Mark Wilson and Paul Maddenf or helpful discussionos f this problem area and Walter Kob for a critical readingo f the manuscriptT.h e originalc odeu sedt o obtain the IR spectraf rom IDCS 'raw data' was writtenb y Kieffer, see Ref. \[47\].
PY - 1997/9
Y1 - 1997/9
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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U2 - 10.1016/S0022-3093(97)00135-X
DO - 10.1016/S0022-3093(97)00135-X
M3 - Article
AN - SCOPUS:0031222713
SN - 0022-3093
VL - 217
SP - 236
EP - 249
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
IS - 2-3
ER -