skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

This content will become publicly available on February 6, 2021

Title: Searching for correlations between vibrational spectral features and structural parameters of silicate glass network

Authors:
ORCiD logo [1]; ORCiD logo [2];  [3];  [3]; ORCiD logo [4]; ORCiD logo [3]; ORCiD logo [5]; ORCiD logo [1]
  1. Department of Chemical Engineering and Materials Research Institute The Pennsylvania State University University Park PA USA
  2. Department of Mechanical Engineering The Pennsylvania State University University Park PA USA
  3. Department of Material Science and Engineering University of North Texas Denton TX USA
  4. Corning Research and Development Corporation Corning NY USA
  5. Department of Chemical Engineering and Materials Research Institute The Pennsylvania State University University Park PA USA, Department of Mechanical Engineering The Pennsylvania State University University Park PA USA
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1598694
Grant/Contract Number:  
DE‐SC0016584
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Name: Journal of the American Ceramic Society; Journal ID: ISSN 0002-7820
Publisher:
Wiley-Blackwell
Country of Publication:
United States
Language:
English

Citation Formats

Liu, Hongshen, Hahn, Seung Ho, Ren, Mengguo, Thiruvillamalai, Mahadevan, Gross, Timothy M., Du, Jincheng, Duin, Adri C. T., and Kim, Seong H. Searching for correlations between vibrational spectral features and structural parameters of silicate glass network. United States: N. p., 2020. Web. doi:10.1111/jace.17036.
Liu, Hongshen, Hahn, Seung Ho, Ren, Mengguo, Thiruvillamalai, Mahadevan, Gross, Timothy M., Du, Jincheng, Duin, Adri C. T., & Kim, Seong H. Searching for correlations between vibrational spectral features and structural parameters of silicate glass network. United States. doi:10.1111/jace.17036.
Liu, Hongshen, Hahn, Seung Ho, Ren, Mengguo, Thiruvillamalai, Mahadevan, Gross, Timothy M., Du, Jincheng, Duin, Adri C. T., and Kim, Seong H. Fri . "Searching for correlations between vibrational spectral features and structural parameters of silicate glass network". United States. doi:10.1111/jace.17036.
@article{osti_1598694,
title = {Searching for correlations between vibrational spectral features and structural parameters of silicate glass network},
author = {Liu, Hongshen and Hahn, Seung Ho and Ren, Mengguo and Thiruvillamalai, Mahadevan and Gross, Timothy M. and Du, Jincheng and Duin, Adri C. T. and Kim, Seong H.},
abstractNote = {},
doi = {10.1111/jace.17036},
journal = {Journal of the American Ceramic Society},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {2}
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on February 6, 2021
Publisher's Version of Record

Save / Share:

Works referenced in this record:

Comparison of model potentials for molecular-dynamics simulations of silica
journal, September 2005

  • Herzbach, Daniel; Binder, Kurt; Müser, Martin H.
  • The Journal of Chemical Physics, Vol. 123, Issue 12
  • DOI: 10.1063/1.2038747

Raman spectroscopy of graphene and graphite: Disorder, electron–phonon coupling, doping and nonadiabatic effects
journal, July 2007


Raman Spectra of Amorphous Si and Related Tetrahedrally Bonded Semiconductors
journal, March 1971


Phonons in amorphous silica
journal, September 1977


Effects of surface initial condition on aqueous corrosion of glass-A study with a model nuclear waste glass
journal, September 2018

  • Liu, Hongshen; Ngo, Dien; Ren, Mengguo
  • Journal of the American Ceramic Society, Vol. 102, Issue 4
  • DOI: 10.1111/jace.16016

Local structures of MD-modeled vitreous silica and sodium silicate glasses
journal, May 2001


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

Isotope Effects in Water: Differences of Structure, Dynamics, Spectrum, and Proton Transport between Heavy and Light Water from ReaxFF Reactive Force Field Simulations
journal, September 2018

  • Zhang, Weiwei; Chen, Xing; van Duin, Adri C. T.
  • The Journal of Physical Chemistry Letters, Vol. 9, Issue 18
  • DOI: 10.1021/acs.jpclett.8b02379

Optical Phonons in Amorphous Silicon Oxides. I. Calculation of the Density of States and Interpretation of LoTo Splittings of Amorphous Sio2
journal, June 1983


Hydration of soda-lime silicate glass, effect of alumina
journal, January 1983


Raman spectroscopic investigation of the structure of silicate glasses. III. Raman intensities and structural units in sodium silicate glasses
journal, October 1981

  • Furukawa, Toshiharu; Fox, Karen E.; White, William B.
  • The Journal of Chemical Physics, Vol. 75, Issue 7
  • DOI: 10.1063/1.442472

The structure of soda-silica glasses: A mas NMR study
journal, November 1984


Normal mode assignments in vitreous silica, germania and beryllium fluoride
journal, July 1971

  • Bell, R. J.; Dean, P.; Hibbins-Butler, D. C.
  • Journal of Physics C: Solid State Physics, Vol. 4, Issue 10
  • DOI: 10.1088/0022-3719/4/10/029

Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995


Dynamics of Sodium in Sodium Disilicate: Channel Relaxation and Sodium Diffusion
journal, March 2002


Vibrational mode frequencies of H 4 SiO 4 , D 4 SiO 4 , H 6 Si 2 O 7 , and H 6 Si 3 O 9 in aqueous environment, obtained from ab initio molecular dynamics
journal, October 2012

  • Spiekermann, Georg; Steele-MacInnis, Matthew; Kowalski, Piotr M.
  • The Journal of Chemical Physics, Vol. 137, Issue 16
  • DOI: 10.1063/1.4761824

Precise XPS depth profile of soda–lime–silica float glass using C60 ion beam
journal, October 2011


Longitudinal and Transverse Optical Lattice Vibrations in Quartz
journal, September 1967


Non‐Newtonian viscous flow in glass
journal, June 1982

  • Simmons, Joseph H.; Mohr, Robert K.; Montrose, C. J.
  • Journal of Applied Physics, Vol. 53, Issue 6
  • DOI: 10.1063/1.331272

Vibrational spectra of simple silicate glasses
journal, January 1970


Kramers-Kronig analysis applied to reflection-absorption spectroscopy
journal, August 1997


11B NMR studies and structural modeling of Na2OB2O3SiO2 glasses of high soda content
journal, October 1983


Dynamics of Confined Reactive Water in Smectite Clay–Zeolite Composites
journal, February 2012

  • Pitman, Michael C.; van Duin, Adri C. T.
  • Journal of the American Chemical Society, Vol. 134, Issue 6
  • DOI: 10.1021/ja208894m

Longitudinal Optical Vibrations in Glasses: Ge O 2 and Si O 2
journal, November 1976


Vibrational Properties of Calcium Phosphate Compounds. 1. Raman Spectrum of β-Tricalcium Phosphate
journal, April 1997

  • de Aza, P. N.; Santos, C.; Pazo, A.
  • Chemistry of Materials, Vol. 9, Issue 4
  • DOI: 10.1021/cm960425d

Raman Spectrum of Quartz
journal, April 1945


Infrared Reflectance Spectrometer for Liquids at High Temperatures
journal, May 1969


Thermal stability studies of CVD-grown graphene nanoribbons: Defect annealing and loop formation
journal, February 2009


Raman Spectra of α and β Cristobalite
journal, November 1972

  • Bates, John B.
  • The Journal of Chemical Physics, Vol. 57, Issue 9
  • DOI: 10.1063/1.1678878

Development of a ReaxFF Reactive Force Field for NaSiO x /Water Systems and Its Application to Sodium and Proton Self-Diffusion
journal, July 2018

  • Hahn, Seung Ho; Rimsza, Jessica; Criscenti, Louise
  • The Journal of Physical Chemistry C, Vol. 122, Issue 34
  • DOI: 10.1021/acs.jpcc.8b05852

Molecular dynamics study of correlations between IR peak position and bond parameters of silica and silicate glasses: Effects of temperature and stress
journal, September 2017

  • Luo, Jiawei; Zhou, Yuxing; Milner, Scott T.
  • Journal of the American Ceramic Society, Vol. 101, Issue 1
  • DOI: 10.1111/jace.15187

Raman spectroscopic investigation of the structure of silicate glasses. I. The binary alkali silicates
journal, September 1975

  • Brawer, Steven A.; White, William B.
  • The Journal of Chemical Physics, Vol. 63, Issue 6
  • DOI: 10.1063/1.431671

Molecular Dynamics Simulation of the Structure and Hydroxylation of Silica Glass Surfaces
journal, September 2005


Planar rings in glasses
journal, November 1982


Network connectivity in aluminoborosilicate glasses: A high-resolution 11B, 27Al and 17O NMR study
journal, November 2005


Planar rings in vitreous silica
journal, May 1982


Evaluating Water Reactivity at Silica Surfaces Using Reactive Potentials
journal, April 2018

  • Mahadevan, Thiruvilla S.; Du, Jincheng
  • The Journal of Physical Chemistry C, Vol. 122, Issue 18
  • DOI: 10.1021/acs.jpcc.7b12653

Reactive Potentials for Advanced Atomistic Simulations
journal, July 2013


The ReaxFF reactive force-field: development, applications and future directions
journal, March 2016


The structural groups of alkali silicate glasses determined from 29Si MAS-NMR
journal, January 1991

  • Maekawa, Hideki; Maekawa, Takashi; Kawamura, Katsuyuki
  • Journal of Non-Crystalline Solids, Vol. 127, Issue 1
  • DOI: 10.1016/0022-3093(91)90400-Z

Channel Formation and Intermediate Range Order in Sodium Silicate Melts and Glasses
journal, July 2004


Structural Origin of the Thermal and Diffusion Behaviors of Lithium Aluminosilicate Crystal Polymorphs and Glasses
journal, May 2016

  • Ren, Mengguo; Du, Jincheng
  • Journal of the American Ceramic Society, Vol. 99, Issue 8
  • DOI: 10.1111/jace.14292

Vibrational modes in amorphous silicon dioxide
journal, November 2000


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

Infrared spectroscopy of surfaces of glasses containing alkali ions
journal, September 1980


Band limits and the vibrational spectra of tetrahedral glasses
journal, April 1979


Raman investigation of ring configurations in vitreous silica
journal, July 1981

  • Sharma, Shiv K.; Mammone, Joseph F.; Nicol, Malcolm F.
  • Nature, Vol. 292, Issue 5819
  • DOI: 10.1038/292140a0

Polymerization of aqueous silica in H2O–K2O solutions at 25–200°C and 1bar to 20kbar
journal, April 2011


Study of Some Binary Silicate Glasses by Means of Reflection in Infrared
journal, May 1953


Raman-Scattering Selection-Rule Breaking and the Density of States in Amorphous Materials
journal, July 1970


The infrared transmission spectra of four silicate glasses before and after exposure to water
journal, October 1990

  • Husung, Roy D.; Doremus, Robert H.
  • Journal of Materials Research, Vol. 5, Issue 10
  • DOI: 10.1557/JMR.1990.2209

On the theory of homogeneous and inhomogeneous line broadening. An exactly solvable model
journal, January 1981

  • Knapp, E. W.; Fischer, S. F.
  • The Journal of Chemical Physics, Vol. 74, Issue 1
  • DOI: 10.1063/1.440798

ReaxFF:  A Reactive Force Field for Hydrocarbons
journal, October 2001

  • van Duin, Adri C. T.; Dasgupta, Siddharth; Lorant, Francois
  • The Journal of Physical Chemistry A, Vol. 105, Issue 41
  • DOI: 10.1021/jp004368u

Structural features of sodium silicate glasses from reactive force field‐based molecular dynamics simulations
journal, October 2019

  • Deng, Lu; Urata, Shingo; Takimoto, Yasuyuki
  • Journal of the American Ceramic Society, Vol. 103, Issue 3
  • DOI: 10.1111/jace.16837

Characterization of Ion Distributions Near the Surface of Sodium-Containing and Sodium-Depleted Calcium Aluminosilicate Melts
journal, January 2006


Wall-related Raman scattering in ferroelastic lead phosphate Pb 3 (PO 4 ) 2
journal, September 2001


Kramers-Kronig Analysis of Reflectance Measured at Oblique Incidence
journal, January 1967


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


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


Infrared Absorption Spectra of Sodium Silicate Glasses from 4 to 30μ
journal, December 1964


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


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


A review of the structures of oxide glasses by Raman spectroscopy
journal, January 2015

  • Yadav, Avadhesh Kumar; Singh, Prabhakar
  • RSC Advances, Vol. 5, Issue 83
  • DOI: 10.1039/C5RA13043C

The medium range structure of sodium silicate glasses: a molecular dynamics simulation
journal, December 2004


Ab initio molecular orbital calculations on the electronic structure of sodium silicate glasses
journal, July 1991

  • Uchino, Takashi; Iwasaki, Matae; Sakka, Tetsuo
  • The Journal of Physical Chemistry, Vol. 95, Issue 14
  • DOI: 10.1021/j100167a021

Dissociative Chemisorption of Water onto Silica Surfaces and Formation of Hydronium Ions
journal, February 2008

  • Mahadevan, T. S.; Garofalini, S. H.
  • The Journal of Physical Chemistry C, Vol. 112, Issue 5
  • DOI: 10.1021/jp076936c

Ion implantation- and radiation-induced structural modifications in amorphous SiO2
journal, January 1993


The structure of sodium silicate glass
journal, December 1990

  • Huang, Chengde; Cormack, A. N.
  • The Journal of Chemical Physics, Vol. 93, Issue 11
  • DOI: 10.1063/1.459296

A molecular dynamic calculation of the structure of sodium silicate glasses
journal, December 1979

  • Soules, T. F.
  • The Journal of Chemical Physics, Vol. 71, Issue 11
  • DOI: 10.1063/1.438210

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

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


Correlation between IR peak position and bond parameter of silica glass: Molecular dynamics study on fictive temperature (cooling rate) effect
journal, June 2018

  • Luo, Jiawei; Zhou, Yuxing; Pantano, Carlo G.
  • Journal of the American Ceramic Society, Vol. 101, Issue 12
  • DOI: 10.1111/jace.15858