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

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.

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

Sponsoring Organization:: 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, Vol. 92, Issue 01; ISSN 1539-3755

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 66 works

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Cited By (11)

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
Atomic picture of structural relaxation in silicate glasses Song, Weiying; Li, Xin; Wang, Bu Applied Physics Letters, Vol. 114, Issue 23 https://doi.org/10.1063/1.5095529	journal	June 2019
An efficient computational procedure to obtain a more stable glass structure Urata, Shingo The Journal of Chemical Physics, Vol. 151, Issue 22 https://doi.org/10.1063/1.5133413	journal	December 2019
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 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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