Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics

Lane, J. Matthew D.

doi:10.1103/PhysRevE.92.012320

Title: Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics

Abstract

We have conducted extremely long molecular dynamics simulations of glasses to microsecond times, which close the gap between experimental and atomistic simulation time scales by two to three orders of magnitude. The static, thermal, and structural properties of silica glass are reported for glass cooling rates down to 5×10⁹ K/s and viscoelastic response in silica melts and glasses are studied over nine decades of time. We finally present results from relaxation of hydrostatic compressive stress in silica and show that time-temperature superposition holds in these systems for temperatures from 3500 to 1000 K.

Authors:

Lane, J. Matthew D. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Publication Date:: Wed Jul 22 00:00:00 EDT 2015

Research Org.:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA)

OSTI Identifier:: 1235295

Alternate Identifier(s):: OSTI ID: 1198729

Report Number(s):: SAND-2015-7366J
Journal ID: ISSN 1539-3755; 603546

Grant/Contract Number:: AC04-94AL85000

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

Additional Journal Information:: Journal Volume: 92; Journal Issue: 01; Journal ID: ISSN 1539-3755

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Lane, J. Matthew D. Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevE.92.012320.

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                    Lane, J. Matthew D. Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics.  United States.  https://doi.org/10.1103/PhysRevE.92.012320

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                    Lane, J. Matthew D. Wed .  
"Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics".  United States.  https://doi.org/10.1103/PhysRevE.92.012320.  https://www.osti.gov/servlets/purl/1235295.

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@article{osti_1235295,

  title        = {Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics},

  author       = {Lane, J. Matthew D.},

  abstractNote = {We have conducted extremely long molecular dynamics simulations of glasses to microsecond times, which close the gap between experimental and atomistic simulation time scales by two to three orders of magnitude. The static, thermal, and structural properties of silica glass are reported for glass cooling rates down to 5×109 K/s and viscoelastic response in silica melts and glasses are studied over nine decades of time. We finally present results from relaxation of hydrostatic compressive stress in silica and show that time-temperature superposition holds in these systems for temperatures from 3500 to 1000 K.},

  doi          = {10.1103/PhysRevE.92.012320},

  journal      = {Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics},

  number       = 01,

  volume       = 92,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2015},

  month        = {Wed Jul 22 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments
journal, August 2017

Li, Xin; Song, Weiying; Yang, Kai
The Journal of Chemical Physics, Vol. 147, Issue 7
DOI: 10.1063/1.4998611

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
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The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface
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Yu, Yingtian; Krishnan, N. M. Anoop; Smedskjaer, Morten M.
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Atomic picture of structural relaxation in silicate glasses
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Song, Weiying; Li, Xin; Wang, Bu
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An efficient computational procedure to obtain a more stable glass structure
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A mathematical model for fitting and predicting relaxation modulus and simulating viscoelastic responses
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Title: Cooling rate and stress relaxation in silica melts and glasses via microsecond molecular dyanmics

Abstract

Citation Formats

Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review journal, August 2009

Computer simulations of undercooled fluids and the glass transition journal, September 2000

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

Microscopic Picture of Aging in SiO 2 journal, January 2013

Aging to equilibrium dynamics of SiO 2 journal, June 2010

Aging effects in supercooled silica. journal, July 2003

Atomistic response of a model silica glass under shear and pressure journal, September 2012

Temperature-induced densification of compressed SiO 2 glass: A molecular dynamics study journal, March 2008

Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire journal, December 2012

Cooling-rate dependence of the shear modulus of amorphous solids journal, April 2013

Generation of glass SiO2 structures by various cooling rates: A molecular-dynamics study journal, September 2006

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics journal, September 2013

Cooling-rate effects in simple monatomic amorphous nanoparticles journal, April 2008

Force fields for silicas and aluminophosphates based on ab initio calculations journal, April 1990

Static and dynamic properties of a viscous silica melt journal, August 1999

Scattering function of vitreous silica journal, June 1987

Parametrization of viscosity-temperature relations of aluminosilicate melts journal, June 1996

Properties and structure of vitreous silica. I journal, November 1970

Density of vitreous silica journal, December 2004

Perspective on the glass transition journal, January 1988

Relaxation in liquids, polymers and plastic crystals — strong/fragile patterns and problems journal, June 1991

Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica journal, August 2001

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

Stress Relaxation Studies of the Viscoelastic Properties of Polymers journal, July 1956

The influence of the cooling rate on the glass transition and the glassy state in three-dimensional dense polymer melts: a Monte Carlo study journal, March 1993

Molecular-dynamics simulation of a glassy polymer melt: Rouse model and cage effect journal, December 1999

Stress relaxation behavior of soda-lime glass between the transformation and softening temperatures journal, January 1974

High-temperature relaxation mechanisms in inorganic glasses journal, April 1980

The Temperature Dependence of Relaxation Mechanisms in Amorphous Polymers and Other Glass-forming Liquids journal, July 1955

Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments journal, August 2017

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

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface journal, February 2018

Atomic picture of structural relaxation in silicate glasses journal, June 2019

An efficient computational procedure to obtain a more stable glass structure journal, December 2019

A mathematical model for fitting and predicting relaxation modulus and simulating viscoelastic responses journal, May 2018

Atomistic insights into the impact of charge balancing cations on the structure and properties of aluminosilicate glasses journal, October 2019

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization journal, October 2017

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

Development of boron oxide potentials for computer simulations of multicomponent oxide glasses journal, October 2018

Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments text, January 2017

Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review
journal, August 2009

Computer simulations of undercooled fluids and the glass transition
journal, September 2000

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

Microscopic Picture of Aging in ${SiO}_{2}$
journal, January 2013

Aging to equilibrium dynamics of ${SiO}_{2}$
journal, June 2010

Aging effects in supercooled silica.
journal, July 2003

Atomistic response of a model silica glass under shear and pressure
journal, September 2012

Temperature-induced densification of compressed SiO ₂ glass: A molecular dynamics study
journal, March 2008

Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire
journal, December 2012

Cooling-rate dependence of the shear modulus of amorphous solids
journal, April 2013

Generation of glass SiO2 structures by various cooling rates: A molecular-dynamics study
journal, September 2006

Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics
journal, September 2013

Cooling-rate effects in simple monatomic amorphous nanoparticles
journal, April 2008

Force fields for silicas and aluminophosphates based on ab initio calculations
journal, April 1990

Static and dynamic properties of a viscous silica melt
journal, August 1999

Scattering function of vitreous silica
journal, June 1987

Parametrization of viscosity-temperature relations of aluminosilicate melts
journal, June 1996

Properties and structure of vitreous silica. I
journal, November 1970

Density of vitreous silica
journal, December 2004

Perspective on the glass transition
journal, January 1988

Relaxation in liquids, polymers and plastic crystals — strong/fragile patterns and problems
journal, June 1991

Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica
journal, August 2001

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

Stress Relaxation Studies of the Viscoelastic Properties of Polymers
journal, July 1956

The influence of the cooling rate on the glass transition and the glassy state in three-dimensional dense polymer melts: a Monte Carlo study
journal, March 1993

Molecular-dynamics simulation of a glassy polymer melt: Rouse model and cage effect
journal, December 1999

Stress relaxation behavior of soda-lime glass between the transformation and softening temperatures
journal, January 1974

High-temperature relaxation mechanisms in inorganic glasses
journal, April 1980

The Temperature Dependence of Relaxation Mechanisms in Amorphous Polymers and Other Glass-forming Liquids
journal, July 1955

Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments
journal, August 2017

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

The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface
journal, February 2018

Atomic picture of structural relaxation in silicate glasses
journal, June 2019

An efficient computational procedure to obtain a more stable glass structure
journal, December 2019

A mathematical model for fitting and predicting relaxation modulus and simulating viscoelastic responses
journal, May 2018

Atomistic insights into the impact of charge balancing cations on the structure and properties of aluminosilicate glasses
journal, October 2019

Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization
journal, October 2017

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

Development of boron oxide potentials for computer simulations of multicomponent oxide glasses
journal, October 2018

Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments
text, January 2017