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Title: Vibrational spectroscopy analysis of silica and silicate glass networks

Abstract

Vibrational spectroscopy has been widely used to investigate various structural aspects of the glass network, and there are a plethora of papers reporting subtle but consistent changes in infrared and Raman spectral features of glass upon alterations of glass compositions, thermal histories, mechanical stresses, or surface treatments. However, interpretations of such spectral features are still obscured due to the lack of well-established physical principles accurately describing vibrational modes of the non-crystalline glass network. Due to the non-equilibrium nature of the glass network, three-dimensionally connected without any long-range orders, vibrational spectral features of glass cannot be interpreted using the analogy with those of isolated molecular moieties or crystalline counterparts. Here, this feature article explains why such comparisons are outdated and describes the recent advances made from theoretical calculations of vibrational spectral features of amorphous networks or comparisons of computational results with experimental data. For the interpretation of vibrational spectral features of silica and silicate glasses, the following empirical relationships are suggested: (i) the intensity-weighted peak position of the Si-O-Si stretch mode negatively correlates with the weighted average of the Si-O bond length distribution, and (ii) the broad band of the Si-O-Si bending mode negatively correlates with the Si-O-Si bond angle distribution.more » Selected examples of vibrational spectroscopic imaging of surface defects are discussed to deliberate the implication of these findings in the structure-property relationship of silica and silicate glass materials. Unanswered questions and continuing research challenges are identified.« less

Authors:
ORCiD logo [1];  [1];  [1];  [1]; ORCiD logo [1]
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  1. Pennsylvania State Univ., University Park, PA (United States)
Publication Date:
Research Org.:
Pennsylvania State Univ., University Park, PA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
OSTI Identifier:
1865531
Grant/Contract Number:  
SC0016584
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Volume: 105; Journal Issue: 4; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE WASTES FROM NUCLEAR FACILITIES

Citation Formats

Liu, Hongshen, Kaya, Huseyin, Lin, Yen‐Ting, Ogrinc, Andrew, and Kim, Seong H. Vibrational spectroscopy analysis of silica and silicate glass networks. United States: N. p., 2021. Web. doi:10.1111/jace.18206.
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Liu, Hongshen, Kaya, Huseyin, Lin, Yen‐Ting, Ogrinc, Andrew, & Kim, Seong H. Vibrational spectroscopy analysis of silica and silicate glass networks. United States. https://doi.org/10.1111/jace.18206
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Liu, Hongshen, Kaya, Huseyin, Lin, Yen‐Ting, Ogrinc, Andrew, and Kim, Seong H. Fri . "Vibrational spectroscopy analysis of silica and silicate glass networks". United States. https://doi.org/10.1111/jace.18206. https://www.osti.gov/servlets/purl/1865531.
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@article{osti_1865531,
title = {Vibrational spectroscopy analysis of silica and silicate glass networks},
author = {Liu, Hongshen and Kaya, Huseyin and Lin, Yen‐Ting and Ogrinc, Andrew and Kim, Seong H.},
abstractNote = {Vibrational spectroscopy has been widely used to investigate various structural aspects of the glass network, and there are a plethora of papers reporting subtle but consistent changes in infrared and Raman spectral features of glass upon alterations of glass compositions, thermal histories, mechanical stresses, or surface treatments. However, interpretations of such spectral features are still obscured due to the lack of well-established physical principles accurately describing vibrational modes of the non-crystalline glass network. Due to the non-equilibrium nature of the glass network, three-dimensionally connected without any long-range orders, vibrational spectral features of glass cannot be interpreted using the analogy with those of isolated molecular moieties or crystalline counterparts. Here, this feature article explains why such comparisons are outdated and describes the recent advances made from theoretical calculations of vibrational spectral features of amorphous networks or comparisons of computational results with experimental data. For the interpretation of vibrational spectral features of silica and silicate glasses, the following empirical relationships are suggested: (i) the intensity-weighted peak position of the Si-O-Si stretch mode negatively correlates with the weighted average of the Si-O bond length distribution, and (ii) the broad band of the Si-O-Si bending mode negatively correlates with the Si-O-Si bond angle distribution. Selected examples of vibrational spectroscopic imaging of surface defects are discussed to deliberate the implication of these findings in the structure-property relationship of silica and silicate glass materials. Unanswered questions and continuing research challenges are identified.},
doi = {10.1111/jace.18206},
journal = {Journal of the American Ceramic Society},
number = 4,
volume = 105,
place = {United States},
year = {Fri Nov 05 00:00:00 EDT 2021},
month = {Fri Nov 05 00:00:00 EDT 2021}
}
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Identification of Raman Defect Lines as Signatures of Ring Structures in Vitreous Silica
journal, June 1998

Four-membered rings in silica and aluminosilicate glasses
journal, April 1996

The calculation of the vibrational frequencies of crystalline compounds and its implementation in the CRYSTAL code: Crystalline Compounds and the CRYSTAL Code
journal, March 2004

  • Pascale, F.; Zicovich-Wilson, C. M.; López Gejo, F.
  • Journal of Computational Chemistry, Vol. 25, Issue 6
  • DOI: 10.1002/jcc.20019

Searching for correlations between vibrational spectral features and structural parameters of silicate glass network
journal, February 2020

  • Liu, Hongshen; Hahn, Seung Ho; Ren, Mengguo
  • Journal of the American Ceramic Society, Vol. 103, Issue 6
  • DOI: 10.1111/jace.17036

Infrared absorption by surface phonons and surface plasmons in small crystals
journal, January 1973

Theory of the vibrational spectra of some network and molecular glasses
journal, April 1975

Viscous flow of medieval cathedral glass
journal, August 2017

  • Gulbiten, Ozgur; Mauro, John C.; Guo, Xiaoju
  • Journal of the American Ceramic Society, Vol. 101, Issue 1
  • DOI: 10.1111/jace.15092

Structural characterization of noncrystalline solids and glasses using solid state NMR
journal, January 1992

Structure of International Simple Glass and properties of passivating layer formed in circumneutral pH conditions
journal, February 2018

Force fields for silicon tetrafluoride and silicic acid (H4SiO4): ab initio molecular orbital calculations
journal, October 1986

  • Hess, Anthony C.; McMillan, Paul F.; O'Keeffe, Michael
  • The Journal of Physical Chemistry, Vol. 90, Issue 22
  • DOI: 10.1021/j100280a037

Near-field microscopy by elastic light scattering from a tip
journal, April 2004

  • Keilmann, Fritz; Hillenbrand, Rainer
  • Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences, Vol. 362, Issue 1817
  • DOI: 10.1098/rsta.2003.1347

Phonon-enhanced light–matter interaction at the nanometre scale
journal, July 2002

  • Hillenbrand, R.; Taubner, T.; Keilmann, F.
  • Nature, Vol. 418, Issue 6894
  • DOI: 10.1038/nature00899

Correlation of silica glass properties with the infrared spectra
journal, January 1997

Permanent densification of compressed silica glass: a Raman-density calibration curve
journal, November 2012

Structural correlations and phonon density of states in GeSe 2 : A molecular-dynamics study of molten and amorphous states
journal, March 1989

Confocal Raman Microscopy
book, January 2011

A Pictorial Representation of Normal Modes of Vibration Using Vibrational Symmetry Coordinates
journal, September 2006

  • Merlin, Jean-Claude; Cornard, Jean-Paul
  • Journal of Chemical Education, Vol. 83, Issue 9
  • DOI: 10.1021/ed083p1393

Phonons in amorphous silica
journal, September 1977

Relative abundance of subsurface hydroxyl and molecular water species in silicate and aluminosilicate glasses
journal, April 2019

Molecular orbital calculations of vibrations in three-membered aluminosilicate rings
journal, January 1993

  • Kubicki, J. D.; Sykes, D.
  • Physics and Chemistry of Minerals, Vol. 19, Issue 6
  • DOI: 10.1007/BF00202975

Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations
journal, January 2018

  • Deng, Lu; Du, Jincheng
  • The Journal of Chemical Physics, Vol. 148, Issue 2
  • DOI: 10.1063/1.5007083

Network structure in alteration layer of boroaluminosilicate glass formed by aqueous corrosion
journal, February 2021

Defects in amorphous silica: Ab initio MO calculations
journal, July 1984

  • O’Keeffe, M.; Gibbs, G. V.
  • The Journal of Chemical Physics, Vol. 81, Issue 2
  • DOI: 10.1063/1.447723

Molecular dynamics simulation of the frequency spectrum of amorphous silica
journal, March 1982

  • Garofalini, Stephen H.
  • The Journal of Chemical Physics, Vol. 76, Issue 6
  • DOI: 10.1063/1.443363

Molecular dynamic calculations of glass structure and diffusion in glass
journal, May 1982

A composition-independent quantitative determination of the water content in silicate glasses and silicate melt inclusions by confocal Raman spectroscopy
journal, November 2005

  • Zajacz, Zoltán; Halter, Werner; Malfait, Wim J.
  • Contributions to Mineralogy and Petrology, Vol. 150, Issue 6
  • DOI: 10.1007/s00410-005-0040-9

Raman spectra of vitreous silica, germania and sodium silicate glasses
journal, March 1970

Structure of Neutron-Irradiated Quartz and Vitreous Silica
journal, May 1957

High-pressure infrared spectra of silica glass and quartz
journal, November 1987

Vibrational spectra of vitreous SiO 2 and vitreous GeO 2 from first principles
journal, September 2007

Optical properties of soda lime silica glasses
journal, September 1985

FT IR spectroscopy of silicon oxide layers prepared with perchloric acid
journal, March 2013

Lorentzian dominated lineshapes and linewidths for Raman symmetric stretch peaks (800–1200 cm−1) in Qn (n = 1–3) species of alkali silicate glasses/melts
journal, March 2018

Infrared reststrahlen revisited: commonly disregarded optical details related to n<1
journal, July 2005

  • Korte, Ernst Heiner; Röseler, Arnulf
  • Analytical and Bioanalytical Chemistry, Vol. 382, Issue 8
  • DOI: 10.1007/s00216-005-3407-x

The potential energy surface of H4SiO4
journal, April 1991

Complex refractive indices measurements of polymers in visible and near-infrared bands
journal, January 2020

  • Zhang, Xiaoning; Qiu, Jun; Li, Xingcan
  • Applied Optics, Vol. 59, Issue 8
  • DOI: 10.1364/AO.383831

Transverse and longitudinal vibration modes in α-quartz
journal, September 1994

NMR study of Q-speciation and connectivity in K2O–SiO2 glasses with high silica content
journal, December 2003

The structure of silicate melts: Implications for chemical and physical properties of natural magma
journal, January 1982

  • Mysen, Bjørn O.; Virgo, David; Seifert, Friedrich A.
  • Reviews of Geophysics, Vol. 20, Issue 3
  • DOI: 10.1029/RG020i003p00353

AFM–IR: Combining Atomic Force Microscopy and Infrared Spectroscopy for Nanoscale Chemical Characterization
journal, December 2012

  • Dazzi, Alexandre; Prater, Craig B.; Hu, Qichi
  • Applied Spectroscopy, Vol. 66, Issue 12
  • DOI: 10.1366/12-06804

Diffraction Studies of the Structure of Liquids.
journal, August 1962

Aqueous Corrosion of Soda-Silica and Soda-Lime-Silica Glass
journal, January 1976

Friction-induced subsurface densification of glass at contact stress far below indentation damage threshold
journal, May 2020

The influence of modifier cations on the Raman stretching modes of Q n species in alkali silicate glasses
journal, March 2020

  • O’Shaughnessy, Cedrick; Henderson, Grant S.; Nesbitt, H. Wayne
  • Journal of the American Ceramic Society, Vol. 103, Issue 7
  • DOI: 10.1111/jace.17081

Vibrational mode frequency correction of liquid water in density functional theory molecular dynamics simulations with van der Waals correction
journal, January 2020

  • Zhong, Kai; Yu, Chun-Chieh; Dodia, Mayank
  • Physical Chemistry Chemical Physics, Vol. 22, Issue 22
  • DOI: 10.1039/C9CP06335H

Characterization of silica gels by infrared reflection spectroscopy
journal, May 1990

Planar rings in vitreous silica
journal, May 1982

Design of near-field optical probes with optimal field enhancement by finite difference time domain electromagnetic simulation
journal, June 2002

  • Krug, John T.; Sánchez, Erik J.; Xie, X. Sunney
  • The Journal of Chemical Physics, Vol. 116, Issue 24
  • DOI: 10.1063/1.1479723

The structures and vibrational spectra of crystals and glasses in the silica-alumina system
journal, December 1982

Vibrational Decoupling of Rings in Amorphous Solids
journal, December 1984

Asymmetric peak line shape of infrared dielectric function spectra for thermally grown silicon dioxide films
journal, December 2000

  • Ishikawa, Kenji; Suzuki, Kunihiro; Okamura, Shigeru
  • Journal of Applied Physics, Vol. 88, Issue 12
  • DOI: 10.1063/1.1325377

Molecular dynamics simulations of soda–lime–silicate glasses
journal, November 2001

Infrared absorption spectra of sodium silicate glasses at high pressures
journal, November 1972

  • Ferraro, John R.; Manghnani, Murli H.
  • Journal of Applied Physics, Vol. 43, Issue 11
  • DOI: 10.1063/1.1660971

Evolution of the Adsorbed Water Layer Structure on Silicon Oxide at Room Temperature
journal, September 2005

  • Asay, David B.; Kim, Seong H.
  • The Journal of Physical Chemistry B, Vol. 109, Issue 35
  • DOI: 10.1021/jp053042o

Spectroscopic Imaging at the Nanoscale: Technologies and Recent Applications
journal, October 2017

Phonons in A X 2 glasses: From molecular to band-like modes
journal, April 1977

Raman Mapping of the Indentation-Induced Densification of a Soda-Lime-Silicate Glass
journal, February 2012

  • Kassir-Bodon, Assia; Deschamps, Thierry; Martinet, Christine
  • International Journal of Applied Glass Science, Vol. 3, Issue 1
  • DOI: 10.1111/j.2041-1294.2012.00078.x

Quantitative Analysis of Glass Structure with the Use of Infrared Reflection Spectra
journal, May 1974

Raman scattering and far infra-red absorption in neutron compacted silica
journal, January 1970

  • Stolen, R. H.; Krause, J. T.; Kurkjian, C. R.
  • Discussions of the Faraday Society, Vol. 50
  • DOI: 10.1039/df9705000103

Formation of hydroxyapatite onto glasses of the CaO–MgO–SiO2 system with B2O3, Na2O, CaF2 and P2O5 additives
journal, March 2006

B10 NMR studies of the structure of borate glasses
journal, May 1980

Raman and infrared investigations of glass and glass-ceramics with composition 2Na 2 O · 1CaO · 3SiO 2
journal, January 1994

  • Ziemath, Ervino C.; Aegerter, Michel A.
  • Journal of Materials Research, Vol. 9, Issue 1
  • DOI: 10.1557/JMR.1994.0216

Comparison among Several Numerical Integration Methods for Kramers-Kronig Transformation
journal, August 1988

Phonons in Amorphous Materials
journal, December 1982

Vibrational spectra of rings in vitreous silica
journal, October 1985

Comparison of the neutron, Raman, and infrared vibrational spectra of vitreous Si O 2 , Ge O 2 , and Be F 2
journal, January 1983

  • Galeener, F. L.; Leadbetter, A. J.; Stringfellow, M. W.
  • Physical Review B, Vol. 27, Issue 2
  • DOI: 10.1103/PhysRevB.27.1052

Raman spectroscopy study of β-irradiated silica glass
journal, September 2003

Structural investigation of silica gel films by infrared spectroscopy
journal, October 1990

  • Almeida, Rui M.; Pantano, Carlo G.
  • Journal of Applied Physics, Vol. 68, Issue 8
  • DOI: 10.1063/1.346213

A molecular dynamics simulation of the vitreous silica surface
journal, February 1983

  • Garofalini, S. H.
  • The Journal of Chemical Physics, Vol. 78, Issue 4
  • DOI: 10.1063/1.444927

EXAFS and the structure of glass
journal, May 1985

Effect of uniaxial stresses on silica glass structure investigated by IR spectroscopy
journal, December 1998

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