Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 147, Issue 7, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4998611
Keywords
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Funding
- National Science Foundation [1562066]
- Corning Incorporated
- Directorate For Engineering [1562066] Funding Source: National Science Foundation
- Div Of Civil, Mechanical, & Manufact Inn [1562066] Funding Source: National Science Foundation
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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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