Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments
arXiv:1704.08209 · doi:10.1063/1.4998611
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 demonstrate that the outcomes of MD simulations can be meaningfully compared to experimental values if properly extrapolated to slower cooling rates.
Cited by in corpus (6)
- Ionic Self-Diffusion and the Glass Transition Anomaly in Aluminosilicates
- On the Allowable or Forbidden Nature of Vapor-Deposited Glasses
- Machine Learning Forcefield for Silicate Glasses
- Amorphous Solidification of a Supercooled Liquid in the Limit of Rapid Cooling
- Cooling Rate Effects on the Structure of 45S5 Bioglass: Computational and Experimental Evidence of Si--P Avoidance
- Topological Origins of Flexibility and Internal Stress in Sodium Aluminosilicate Glasses