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

X Li and WY Song and K Yang and NMA Krishnan and B Wang and MM Smedskjaer and JC Mauro and G Sant and M Balonis and M Bauchy, JOURNAL OF CHEMICAL PHYSICS, 147, 074501 (2017).

DOI: 10.1063/1.4998611

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. Published by AIP Publishing.

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