Electronic structures and physical properties of Na2O doped silicate glass

Baral, Khagendra; Ching, Wai-Yim

doi:10.1063/1.4987033

Title: Electronic structures and physical properties of Na₂O doped silicate glass

Abstract

Ab initio molecular dynamics has been applied to construct seven sodium silicate glass models with Na2O concentration ranging from 0 to 50 mol. %. The structures of the simulated (Na₂O)_x(SiO₂)_1-x glasses are critically analyzed and validated by comparing with available experimental data. Because the initial seed model is based on a near-perfect continuous random network model for amorphous SiO₂ with periodic boundaries, the structures of these silicate glasses are highly reliable. The electronic structure, interatomic bonding, and the mechanical and optical properties of seven models are calculated using the first-principles density functional method. In particular, a single quantum mechanical metric, the total bond order density (TBOD), is used to characterize the internal cohesion of sodium silicate glass. This is a significant step beyond the traditional analysis of glasses based purely on the geometric parameters. The TBOD value is found to decrease with increasing Na content, indicating the destruction of silica network connectivity. The calculated mass density and refractive index increase with x are in good agreement with experiment. The elastic coefficients and bulk mechanical properties exhibit a nonlinear variation in the series and depend greatly on the internal bonding and cohesion of the glass. The calculated Poisson's ratio indicates thatmore »« less

Authors:

Baral, Khagendra ^[1];

^[1]

Univ. of Missouri, Kansas City, MO (United States)

Publication Date:: Fri Jun 23 00:00:00 EDT 2017

Research Org.:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1497850

Grant/Contract Number:: AC03-76SF00098

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 121; Journal Issue: 24; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Baral, Khagendra, and Ching, Wai-Yim. Electronic structures and physical properties of Na2O doped silicate glass.  United States: N. p., 2017. 
Web.  doi:10.1063/1.4987033.

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                    Baral, Khagendra, & Ching, Wai-Yim. Electronic structures and physical properties of Na2O doped silicate glass.  United States.  https://doi.org/10.1063/1.4987033

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                    Baral, Khagendra, and Ching, Wai-Yim. Fri .  
"Electronic structures and physical properties of Na2O doped silicate glass".  United States.  https://doi.org/10.1063/1.4987033.  https://www.osti.gov/servlets/purl/1497850.

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@article{osti_1497850,

  title        = {Electronic structures and physical properties of Na2O doped silicate glass},

  author       = {Baral, Khagendra and Ching, Wai-Yim},

  abstractNote = {Ab initio molecular dynamics has been applied to construct seven sodium silicate glass models with Na2O concentration ranging from 0 to 50 mol. %. The structures of the simulated (Na2O)x(SiO2)1-x glasses are critically analyzed and validated by comparing with available experimental data. Because the initial seed model is based on a near-perfect continuous random network model for amorphous SiO2 with periodic boundaries, the structures of these silicate glasses are highly reliable. The electronic structure, interatomic bonding, and the mechanical and optical properties of seven models are calculated using the first-principles density functional method. In particular, a single quantum mechanical metric, the total bond order density (TBOD), is used to characterize the internal cohesion of sodium silicate glass. This is a significant step beyond the traditional analysis of glasses based purely on the geometric parameters. The TBOD value is found to decrease with increasing Na content, indicating the destruction of silica network connectivity. The calculated mass density and refractive index increase with x are in good agreement with experiment. The elastic coefficients and bulk mechanical properties exhibit a nonlinear variation in the series and depend greatly on the internal bonding and cohesion of the glass. The calculated Poisson's ratio indicates that the glass becomes more ductile with the addition of Na2O. Our results indicate that sodium silicate glass tends to be unstable for x greater than 0.4 due to the total destruction of the SiO2 network.},

  doi          = {10.1063/1.4987033},

  journal      = {Journal of Applied Physics},

  number       = 24,

  volume       = 121,

  place        = {United States},

  year         = {Fri Jun 23 00:00:00 EDT 2017},

  month        = {Fri Jun 23 00:00:00 EDT 2017}

}

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Figure 1: Ball and stick sketch of seven models of sodium silicate glass.

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Journal of the American Ceramic Society, Vol. 102, Issue 1
DOI: 10.1111/jace.15917

Predicting properties of MgO· n Al ₂ O ₃ by first‐principles calculation combined with bond valence models
journal, May 2019

Ren, Lu; Wang, Hao; Tu, Bingtian
Journal of the American Ceramic Society, Vol. 102, Issue 11
DOI: 10.1111/jace.16540

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A density functional theory (DFT)-based ab initio molecular dynamics (AIMD) has been applied to simulate models of single and mixed alkali silicate glasses with two different molar concentrations of alkali oxides. The structural environments and spatial distributions of alkali ions in the 10 simulated models with 20% and 30% of Li, Na, K and equal proportions of Li–Na and Na–K are studied in detail for subtle variations among the models. Quantum mechanical calculations of electronic structures, interatomic bonding, and mechanical and optical properties are carried out for each of the models, and the results are compared with available experimental observationmore »« less
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Title: Electronic structures and physical properties of Na2O doped silicate glass

Abstract

Citation Formats

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The Diffraction of X-Rays in Glass journal, May 1934

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The Atomic Arrangement in Glass journal, October 1932

Amorphous silica studied by high energy X-ray diffraction journal, July 1995

The structure of vitreous silica journal, October 1969

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In-situ high temperature Raman and Brillouin light scattering studies of sodium silicate glasses journal, December 2012

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

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Title: Electronic structures and physical properties of Na₂O doped silicate glass

Electron and phonon states in an ideal continuous random network model of $a - {SiO}_{2}$ glass
journal, February 1999

Electronic structure of sodium silicate glasses
journal, October 1987

Densification of a continuous random network model of amorphous SiO ₂ glass
journal, January 2014

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

Electron states in a nearly ideal random-network model of amorphous ${SiO}_{2}$ glass
journal, August 1996

$Ab initio$ investigation of hydrogen bonding and network structure in a supercooled model of water
journal, January 2011

Structural changes in sodium tetrasilicate glass around the liquid-glass transition: a neutron diffraction study
journal, December 1998

Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle .
journal, January 1929

On the Elastic Constants and Structure of the Pure Inorganic Oxide Glasses
journal, June 1983

Neutron scattering from vitreous silica IV. Time-of-flight diffraction
journal, March 1990

Quantum Mechanical Metric for Internal Cohesion in Cement Crystals
journal, December 2014

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

Insight into sodium silicate glass structural organization by multinuclear NMR combined with first-principles calculations
journal, May 2011

Molecular-dynamics simulations of $({NaO}_{2})_{x} ({SiO}_{2})_{1 - x}$ glasses: Relation between distribution and diffusive behavior of Na atoms
journal, October 1998

Degree of structural disorder in sodium metasilicate glass: model for Raman spectra
journal, May 1996

Local structure of silicate glasses
journal, October 1981

Reverse Monte Carlo modelling of network glasses: useful or useless?
journal, November 2001

Implication of the solvent effect, metal ions and topology in the electronic structure and hydrogen bonding of human telomeric G-quadruplex DNA
journal, January 2016

High-field 29Si NMR studies of alkali silicate glasses
journal, December 1989

The Elastic Behaviour of a Crystalline Aggregate
journal, May 1952

Self-energy operators and exchange-correlation potentials in semiconductors
journal, June 1988

Microstructural evaluation of simulated sodium silicate glasses
journal, September 1991

Studies on binary silicate glasses based on the SiKα and SiKß emission X-rays
journal, September 1976

Computer simulations of supercooled liquids and glasses
journal, January 1999

Structural and electronic properties of the sodium tetrasilicate glass ${Na}_{2} {Si}_{4} O_{9}$ from classical and ab initio molecular dynamics simulations
journal, November 2001

Ab initio Modeling of the Electronic Structures and Physical Properties of a‐Si _{1− x} Ge _x O ₂ Glass ( x = 0 to 1)
journal, July 2016

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journal, February 2016

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journal, March 1981

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journal, October 2007

A Si K-edge EXAFS/XANES study of sodium silicate glasses
journal, April 1995

A New Self-Consistent Empirical Interatomic Potential Model for Oxides, Silicates, and Silica-Based Glasses
journal, June 2006

The structure of sodium tetrasilicate glass from neutron diffraction, reverse Monte Carlo simulations and Raman spectroscopy
journal, March 1998

About testing the reliability of glass property data in binary systems
journal, August 2004

NMR determinations of Si O Si bond angle distributions in silica
journal, December 1988

Effects of composition on the vibrational properties of sodium silicate glasses
journal, July 2001

Inorganic glasses, glass-forming liquids and amorphizing solids
journal, January 2007

First-Principles Calculation of Stress
journal, February 1983

The electronic structure of SiO2: A review of recent spectroscopic and theoretical advances
journal, July 1977

Electronic Structure Methods for Complex Materials
book, May 2012

Photoelastic Effects in Silicate Glasses
journal, October 1984

Computer simulation of sodium disilicate glass
journal, August 1995

The Index of Refraction of some Soda-Lime-Silica Glasses as a Function of the Composition1
journal, July 1931

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. II. Overlap Populations, Bond Orders, and Covalent Bond Energies
journal, October 1955

Role of interatomic bonding in the mechanical anisotropy and interlayer cohesion of CSH crystals
journal, October 2013

Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
journal, October 1955

Sum Rules, Kramers-Kronig Relations, and Transport Coefficients in Charged Systems
journal, September 1967

Network structure of 0.7SiO ₂ –0.3Na ₂ O glass from neutron and x-ray diffraction and RMC modelling
journal, July 2007

Compositional dependence of the first sharp diffraction peaks in alkali silicate glasses: A molecular dynamics study
journal, September 2006

Density, Expansivity, and Viscosity of Molten Alkali Silicates
journal, June 1952

Structural models for (Na2O)x(SiO2)1 − x glasses with periodic boundaries
journal, October 1987

Molecular dynamics simulations of sodium silicate glasses: Optimization and limits of the computational procedure
journal, January 2010

Elastic Properties and Short-to Medium-Range Order in Glasses
journal, October 2007

The Diffraction of X-Rays in Glass
journal, May 1934

Insight into Elastic Properties of Binary Alkali Silicate Glasses; Prediction and Interpretation through Atomistic Simulation Techniques
journal, June 2007

Electronic structure and optical properties of amorphous GeO2 in comparison to amorphous SiO2
journal, November 2015

The short-range structure of alkali disilicate glasses by pulsed neutron total scattering
journal, March 1980

XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals
journal, August 1954

Accurate Density Functional for the Energy: Real-Space Cutoff of the Gradient Expansion for the Exchange Hole
journal, October 1985

Intrinsic plasticity or brittleness of metallic glasses
journal, February 2005

Cation microsegregation and ionic mobility in mixed alkali glasses
journal, April 1992

Two opposite effects of sodium on elastic constants of silicate binary glasses
journal, September 1996

Intrinsic ductility of glassy solids
journal, January 2014

The Atomic Arrangement in Glass
journal, October 1932

Amorphous silica studied by high energy X-ray diffraction
journal, July 1995

The structure of vitreous silica
journal, October 1969

Fourier Analysis of X-Ray Patterns of Soda-Silica Glass *
journal, July 1938

In-situ high temperature Raman and Brillouin light scattering studies of sodium silicate glasses
journal, December 2012

Structural properties of lithium and sodium tetrasilicate glasses: Molecular dynamics simulations versus NMR experimental and first-principles data
journal, February 2010

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Experimental evidence for Na coordination to bridging oxygen in Na-silicate glasses: Implications for spectroscopic studies and for the modified random network model
journal, February 2015

First-principles study of neutral oxygen vacancies in amorphous silica and germania
journal, May 2004

Ultraviolet spectra of silicate glasses: A review of some experimental evidence
journal, March 1974

An ESCA study of the bridging to non-bridging oxygen ratio in sodium silicate glass and the correlations to glass density and refractive index
journal, May 1980

Bond angle distribution in amorphous germania and silica
journal, August 1996

Structure and Electronic Properties of a Continuous Random Network Model of an Amorphous Zeolitic Imidazolate Framework (a-ZIF)
journal, July 2016

Viscous flow in silica and binary liquid silicates
journal, January 1955

Reconciling ionic-transport properties with atomic structure in oxide glasses
journal, September 1995

Photoelasticity of sodium silicate glass from first principles
journal, December 2004

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