Molecular dynamics study of correlations between IR peak position and bond parameters of silica and silicate glasses

Effects of temperature and stress

Jiawei Luo, Yuxing Zhou, Scott Thomas Milner, Carlo G. Pantano, Seong Kim

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

In the IR spectra of the silica and silicate glasses, the shifts of the maximum intensity position of the νSi–O–Si,as band upon heating or applying mechanical stress could be attributed to changes in the distribution of bond parameters such as bond length and bond angle. Upon heating, isotropic expansion occurs and the density changes; upon applying mechanical stress, anisotropic strain is induced and a significant change in the Si–O–Si bond angle is observed. From molecular dynamics simulations of a silica glass, we show that the peak position shift correlates better with the asymmetric change in the Si–O bond length distribution, rather than the Si–O–Si bridge angle, the O–Si–O tetrahedral angle, or the density change. This new finding provides an insight into how and why the νSi–O–Si,as IR peak of soda lime silica (SLS) glass shifts upon chemical strengthening via ion exchange and thermal tempering.

Original languageEnglish (US)
Pages (from-to)178-188
Number of pages11
JournalJournal of the American Ceramic Society
Volume101
Issue number1
DOIs
StatePublished - Jan 1 2018

Fingerprint

Silicates
Bond length
Fused silica
Silicon Dioxide
Molecular dynamics
silicate
silica
glass
Silica
Heating
Glass
Strengthening (metal)
Chemical shift
Tempering
Lime
heating
Ion exchange
temperature
Temperature
lime

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Geology
  • Geochemistry and Petrology
  • Materials Chemistry

Cite this

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abstract = "In the IR spectra of the silica and silicate glasses, the shifts of the maximum intensity position of the νSi–O–Si,as band upon heating or applying mechanical stress could be attributed to changes in the distribution of bond parameters such as bond length and bond angle. Upon heating, isotropic expansion occurs and the density changes; upon applying mechanical stress, anisotropic strain is induced and a significant change in the Si–O–Si bond angle is observed. From molecular dynamics simulations of a silica glass, we show that the peak position shift correlates better with the asymmetric change in the Si–O bond length distribution, rather than the Si–O–Si bridge angle, the O–Si–O tetrahedral angle, or the density change. This new finding provides an insight into how and why the νSi–O–Si,as IR peak of soda lime silica (SLS) glass shifts upon chemical strengthening via ion exchange and thermal tempering.",
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T1 - Molecular dynamics study of correlations between IR peak position and bond parameters of silica and silicate glasses

T2 - Effects of temperature and stress

AU - Luo, Jiawei

AU - Zhou, Yuxing

AU - Milner, Scott Thomas

AU - Pantano, Carlo G.

AU - Kim, Seong

PY - 2018/1/1

Y1 - 2018/1/1

N2 - In the IR spectra of the silica and silicate glasses, the shifts of the maximum intensity position of the νSi–O–Si,as band upon heating or applying mechanical stress could be attributed to changes in the distribution of bond parameters such as bond length and bond angle. Upon heating, isotropic expansion occurs and the density changes; upon applying mechanical stress, anisotropic strain is induced and a significant change in the Si–O–Si bond angle is observed. From molecular dynamics simulations of a silica glass, we show that the peak position shift correlates better with the asymmetric change in the Si–O bond length distribution, rather than the Si–O–Si bridge angle, the O–Si–O tetrahedral angle, or the density change. This new finding provides an insight into how and why the νSi–O–Si,as IR peak of soda lime silica (SLS) glass shifts upon chemical strengthening via ion exchange and thermal tempering.

AB - In the IR spectra of the silica and silicate glasses, the shifts of the maximum intensity position of the νSi–O–Si,as band upon heating or applying mechanical stress could be attributed to changes in the distribution of bond parameters such as bond length and bond angle. Upon heating, isotropic expansion occurs and the density changes; upon applying mechanical stress, anisotropic strain is induced and a significant change in the Si–O–Si bond angle is observed. From molecular dynamics simulations of a silica glass, we show that the peak position shift correlates better with the asymmetric change in the Si–O bond length distribution, rather than the Si–O–Si bridge angle, the O–Si–O tetrahedral angle, or the density change. This new finding provides an insight into how and why the νSi–O–Si,as IR peak of soda lime silica (SLS) glass shifts upon chemical strengthening via ion exchange and thermal tempering.

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