TY - JOUR
T1 - Cooling rate effects in sodium silicate glasses
T2 - Bridging the gap between molecular dynamics simulations and experiments
AU - Li, Xin
AU - Song, Weiying
AU - Yang, Kai
AU - Krishnan, N. M.Anoop
AU - Wang, Bu
AU - Smedskjaer, Morten M.
AU - Mauro, John C.
AU - Sant, Gaurav
AU - Balonis, Magdalena
AU - Bauchy, Mathieu
N1 - Publisher Copyright:
© 2017 Author(s).
PY - 2017/8/21
Y1 - 2017/8/21
N2 - 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.
AB - 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.
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U2 - 10.1063/1.4998611
DO - 10.1063/1.4998611
M3 - Article
C2 - 28830161
AN - SCOPUS:85027403011
SN - 0021-9606
VL - 147
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 7
M1 - 074501
ER -