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

Lane, J. Matthew D.

doi:10.1103/PhysRevE.92.012320

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

Journal Article · Wed Jul 22 00:00:00 EDT 2015 · Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

DOI:https://doi.org/10.1103/PhysRevE.92.012320· OSTI ID:1235295

Lane, J. Matthew D. ^[1]

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

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.

View Accepted Manuscript (DOE)

Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC04-94AL85000

OSTI ID:: 1235295

Alternate ID(s):: OSTI ID: 1198729

Report Number(s):: SAND--2015-7366J; 603546

Journal Information:: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics, Journal Name: Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics Journal Issue: 01 Vol. 92; ISSN 1539-3755

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (30)

Fast Parallel Algorithms for Short-Range Molecular Dynamics Plimpton, Steve Journal of Computational Physics, Vol. 117, Issue 1 https://doi.org/10.1006/jcph.1995.1039	journal	March 1995
Parametrization of viscosity-temperature relations of aluminosilicate melts Hess, K. -U.; Dingwell, D. B.; Rössler, E. Chemical Geology, Vol. 128, Issue 1-4 https://doi.org/10.1016/0009-2541(95)00170-0	journal	June 1996
Properties and structure of vitreous silica. I Brückner, R. Journal of Non-Crystalline Solids, Vol. 5, Issue 2 https://doi.org/10.1016/0022-3093(70)90190-0	journal	November 1970
Stress relaxation behavior of soda-lime glass between the transformation and softening temperatures Larsen, D. C.; Mills, J. J.; Sievert, J. L. Journal of Non-Crystalline Solids, Vol. 14, Issue 1 https://doi.org/10.1016/0022-3093(74)90035-0	journal	January 1974
High-temperature relaxation mechanisms in inorganic glasses Bartenev, G. M.; Scheglova, N. N. Journal of Non-Crystalline Solids, Vol. 37, Issue 2 https://doi.org/10.1016/0022-3093(80)90158-1	journal	April 1980
Relaxation in liquids, polymers and plastic crystals — strong/fragile patterns and problems Angell, C. A. Journal of Non-Crystalline Solids, Vol. 131-133 https://doi.org/10.1016/0022-3093(91)90266-9	journal	June 1991
Perspective on the glass transition Angell, C. A. Journal of Physics and Chemistry of Solids, Vol. 49, Issue 8 https://doi.org/10.1016/0022-3697(88)90002-9	journal	January 1988
Computer simulations of undercooled fluids and the glass transition Binder, Kurt Journal of Non-Crystalline Solids, Vol. 274, Issue 1-3 https://doi.org/10.1016/S0022-3093(00)00195-2	journal	September 2000
Aging effects in supercooled silica. Kerrache, A.; Teboul, V.; Guichaoua, D. Journal of Non-Crystalline Solids, Vol. 322, Issue 1-3 https://doi.org/10.1016/S0022-3093(03)00170-4	journal	July 2003
Scattering function of vitreous silica Price, D. L.; Carpenter, J. M. Journal of Non-Crystalline Solids, Vol. 92, Issue 1 https://doi.org/10.1016/S0022-3093(87)80366-6	journal	June 1987
Molecular-dynamics simulation of a glassy polymer melt: Rouse model and cage effect Bennemann, C.; Baschnagel, J.; Paul, W. Computational and Theoretical Polymer Science, Vol. 9, Issue 3-4 https://doi.org/10.1016/S1089-3156(99)00008-2	journal	December 1999
Generation of glass SiO2 structures by various cooling rates: A molecular-dynamics study Lee, Byoung Min; Baik, Hong Koo; Seong, Baek Seok Computational Materials Science, Vol. 37, Issue 3 https://doi.org/10.1016/j.commatsci.2006.01.003	journal	September 2006
Density of vitreous silica Shelby, James E. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.206	journal	December 2004
The medium range structure of sodium silicate glasses: a molecular dynamics simulation Du, J.; Cormack, A. N. Journal of Non-Crystalline Solids, Vol. 349 https://doi.org/10.1016/j.jnoncrysol.2004.08.264	journal	December 2004
Molecular dynamics simulation of amorphous silica under uniaxial tension: From bulk to nanowire Yuan, Fenglin; Huang, Liping Journal of Non-Crystalline Solids, Vol. 358, Issue 24 https://doi.org/10.1016/j.jnoncrysol.2012.05.045	journal	December 2012
The Temperature Dependence of Relaxation Mechanisms in Amorphous Polymers and Other Glass-forming Liquids Williams, Malcolm L.; Landel, Robert F.; Ferry, John D. Journal of the American Chemical Society, Vol. 77, Issue 14 https://doi.org/10.1021/ja01619a008	journal	July 1955
Properties Calculations of Silica-Based Glasses by Atomistic Simulations Techniques: A Review Pedone, Alfonso The Journal of Physical Chemistry C, Vol. 113, Issue 49 https://doi.org/10.1021/jp9071263	journal	August 2009
Fragile-to-strong transition and polyamorphism in the energy landscape of liquid silica Saika-Voivod, Ivan; Poole, Peter H.; Sciortino, Francesco Nature, Vol. 412, Issue 6846 https://doi.org/10.1038/35087524	journal	August 2001
Stress Relaxation Studies of the Viscoelastic Properties of Polymers Tobolsky, Arthur V. Journal of Applied Physics, Vol. 27, Issue 7 https://doi.org/10.1063/1.1722465	journal	July 1956
Cooling rate and size effects on the medium-range structure of multicomponent oxide glasses simulated by molecular dynamics Tilocca, Antonio The Journal of Chemical Physics, Vol. 139, Issue 11 https://doi.org/10.1063/1.4821150	journal	September 2013
Temperature-induced densification of compressed SiO ₂ glass: A molecular dynamics study Liang, Yunfeng; Miranda, Caetano R.; Scandolo, Sandro High Pressure Research, Vol. 28, Issue 1 https://doi.org/10.1080/08957950701867774	journal	March 2008
Cooling-rate effects in simple monatomic amorphous nanoparticles Hoang, Vo Van; Odagaki, T. Philosophical Magazine, Vol. 88, Issue 10 https://doi.org/10.1080/14786430802186965	journal	April 2008
The influence of the cooling rate on the glass transition and the glassy state in three-dimensional dense polymer melts: a Monte Carlo study Baschnagel, J.; Binder, K.; Wittmann, H. -P Journal of Physics: Condensed Matter, Vol. 5, Issue 11 https://doi.org/10.1088/0953-8984/5/11/002	journal	March 1993
Cooling-rate effects in amorphous silica: A computer-simulation study Vollmayr, Katharina; Kob, Walter; Binder, Kurt Physical Review B, Vol. 54, Issue 22 https://doi.org/10.1103/PhysRevB.54.15808	journal	December 1996
Static and dynamic properties of a viscous silica melt Horbach, Jürgen; Kob, Walter Physical Review B, Vol. 60, Issue 5 https://doi.org/10.1103/PhysRevB.60.3169	journal	August 1999
Aging to equilibrium dynamics of SiO 2 Vollmayr-Lee, K.; Roman, J. A.; Horbach, J. Physical Review E, Vol. 81, Issue 6 https://doi.org/10.1103/PhysRevE.81.061203	journal	June 2010
Cooling-rate dependence of the shear modulus of amorphous solids J., Ashwin; Bouchbinder, Eran; Procaccia, Itamar Physical Review E, Vol. 87, Issue 4 https://doi.org/10.1103/PhysRevE.87.042310	journal	April 2013
Microscopic Picture of Aging in SiO 2 Vollmayr-Lee, Katharina; Bjorkquist, Robin; Chambers, Landon M. Physical Review Letters, Vol. 110, Issue 1 https://doi.org/10.1103/PhysRevLett.110.017801	journal	January 2013
Force fields for silicas and aluminophosphates based on ab initio calculations van Beest, B. W. H.; Kramer, G. J.; van Santen, R. A. Physical Review Letters, Vol. 64, Issue 16 https://doi.org/10.1103/PhysRevLett.64.1955	journal	April 1990
Atomistic response of a model silica glass under shear and pressure Mantisi, B.; Tanguy, A.; Kermouche, G. The European Physical Journal B, Vol. 85, Issue 9 https://doi.org/10.1140/epjb/e2012-30317-6	journal	September 2012

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Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments Li, Xin; Song, Weiying; Yang, Kai The Journal of Chemical Physics, Vol. 147, Issue 7 https://doi.org/10.1063/1.4998611	journal	August 2017
Effects of system size and cooling rate on the structure and properties of sodium borosilicate glasses from molecular dynamics simulations Deng, Lu; Du, Jincheng The Journal of Chemical Physics, Vol. 148, Issue 2 https://doi.org/10.1063/1.5007083	journal	January 2018
The hydrophilic-to-hydrophobic transition in glassy silica is driven by the atomic topology of its surface Yu, Yingtian; Krishnan, N. M. Anoop; Smedskjaer, Morten M. The Journal of Chemical Physics, Vol. 148, Issue 7 https://doi.org/10.1063/1.5010934	journal	February 2018
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A mathematical model for fitting and predicting relaxation modulus and simulating viscoelastic responses Xu, Qinwu; Engquist, Björn Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 474, Issue 2213 https://doi.org/10.1098/rspa.2017.0540	journal	May 2018
Atomistic mechanisms of crack nucleation and propagation in amorphous silica Hao, Tengyuan; Hossain, Zubaer M. Physical Review B, Vol. 100, Issue 1 https://doi.org/10.1103/physrevb.100.014204	journal	July 2019
Atomistic insights into the impact of charge balancing cations on the structure and properties of aluminosilicate glasses Atila, Achraf; Ghardi, El Mehdi; Ouaskit, Said Physical Review B, Vol. 100, Issue 14 https://doi.org/10.1103/physrevb.100.144109	journal	October 2019
Irradiation-driven amorphous-to-glassy transition in quartz: The crucial role of the medium-range order in crystallization Krishnan, N. M. Anoop; Wang, Bu; Le Pape, Yann Physical Review Materials, Vol. 1, Issue 5 https://doi.org/10.1103/physrevmaterials.1.053405	journal	October 2017
Correlation between IR peak position and bond parameter of silica glass: Molecular dynamics study on fictive temperature (cooling rate) effect Luo, Jiawei; Zhou, Yuxing; Pantano, Carlo G. Journal of the American Ceramic Society, Vol. 101, Issue 12 https://doi.org/10.1111/jace.15858	journal	June 2018
Development of boron oxide potentials for computer simulations of multicomponent oxide glasses Deng, Lu; Du, Jincheng Journal of the American Ceramic Society https://doi.org/10.1111/jace.16082	journal	October 2018
Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments Li, Xin; Song, Weiying; Yang, Kai arXiv https://doi.org/10.48550/arxiv.1704.08209	text	January 2017

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