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

Xin Li, Weiying Song, Kai Yang, N. M.Anoop Krishnan, Bu Wang, Morten M. Smedskjaer, John C. Mauro, Gaurav Sant, Magdalena Balonis, Mathieu Bauchy

Research output: Contribution to journalArticle

30 Citations (Scopus)

Abstract

Although molecular dynamics (MD) simulations are commonly used to predict the structure and properties of glasses, they are intrinsically limited to short time scales, necessitating the use of fast cooling rates. It is therefore challenging to compare results from MD simulations to experimental results for glasses cooled on typical laboratory time scales. Based on MD simulations of a sodium silicate glass with varying cooling rate (from 0.01 to 100 K/ps), here we show that thermal history primarily affects the medium-range order structure, while the short-range order is largely unaffected over the range of cooling rates simulated. This results in a decoupling between the enthalpy and volume relaxation functions, where the enthalpy quickly plateaus as the cooling rate decreases, whereas density exhibits a slower relaxation. Finally, we show that, using the proper extrapolation method, the outcomes of MD simulations can be meaningfully compared to experimental values when extrapolated to slower cooling rates.

Original languageEnglish (US)
Article number074501
JournalJournal of Chemical Physics
Volume147
Issue number7
DOIs
StatePublished - Aug 21 2017

Fingerprint

sodium silicates
Molecular dynamics
molecular dynamics
Cooling
cooling
Glass
glass
Computer simulation
simulation
Experiments
Enthalpy
enthalpy
Extrapolation
decoupling
extrapolation
plateaus
sodium silicate
histories

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Li, X., Song, W., Yang, K., Krishnan, N. M. A., Wang, B., Smedskjaer, M. M., ... Bauchy, M. (2017). Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments. Journal of Chemical Physics, 147(7), [074501]. https://doi.org/10.1063/1.4998611
Li, Xin ; Song, Weiying ; Yang, Kai ; Krishnan, N. M.Anoop ; Wang, Bu ; Smedskjaer, Morten M. ; Mauro, John C. ; Sant, Gaurav ; Balonis, Magdalena ; Bauchy, Mathieu. / Cooling rate effects in sodium silicate glasses : Bridging the gap between molecular dynamics simulations and experiments. In: Journal of Chemical Physics. 2017 ; Vol. 147, No. 7.
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Li, X, Song, W, Yang, K, Krishnan, NMA, Wang, B, Smedskjaer, MM, Mauro, JC, Sant, G, Balonis, M & Bauchy, M 2017, 'Cooling rate effects in sodium silicate glasses: Bridging the gap between molecular dynamics simulations and experiments', Journal of Chemical Physics, vol. 147, no. 7, 074501. https://doi.org/10.1063/1.4998611

Cooling rate effects in sodium silicate glasses : Bridging the gap between molecular dynamics simulations and experiments. / Li, Xin; Song, Weiying; Yang, Kai; Krishnan, N. M.Anoop; Wang, Bu; Smedskjaer, Morten M.; Mauro, John C.; Sant, Gaurav; Balonis, Magdalena; Bauchy, Mathieu.

In: Journal of Chemical Physics, Vol. 147, No. 7, 074501, 21.08.2017.

Research output: Contribution to journalArticle

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AU - Bauchy, Mathieu

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