Cooling-Rate Effects in Sodium Silicate Glasses: Bridging the Gap between Molecular Dynamics Simulations and Experiments

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.

References in corpus (8)

• Testing Mode-Coupling Theory for a Supercooled Binary Lennard-Jones Mixture I: The van Hove Correlation Function
• Cooling rate effects in amorphous Silica: A Computer Simulation Study
• How do the properties of a glass depend on the cooling rate? A computer simulation study of a Lennard-Jones system
• Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study
• Stretched Exponential Relaxation of Glasses at Low Temperature
• Nano-Ductility in Silicate Glasses is Driven by Topological Heterogeneity
• Structural, vibrational and thermal properties of densified silicates : insights from Molecular Dynamics
• Nature of Radiation-Induced Defects in Quartz

Cited by in corpus (15)

• A New Transferable Interatomic Potential for Molecular Dynamics Simulations of Borosilicate Glasses
• New optimization scheme to obtain interaction potentials for oxide glasses
• The critical role of the interaction potential and simulation protocol for the structural and mechanical properties of sodosilicate glasses
• Atomistic Models of Amorphous Metal-Organic Frameworks
• Ionic Self-Diffusion and the Glass Transition Anomaly in Aluminosilicates
• Revealing the Atomic Structure of Silicate Glasses by Force-Enhanced Atomic Refinement
• Density Functional Modeling and Total Scattering Analysis of the Atomic Structure of a Quaternary CaO-MgO-Al2O3-SiO2 (CMAS) Glass: Uncovering the Local Environment of Magnesium
• On the Allowable or Forbidden Nature of Vapor-Deposited Glasses
• Surface properties of alkali silicate glasses: Influence of the modifiers
• Machine Learning Forcefield for Silicate Glasses
• Amorphous Solidification of a Supercooled Liquid in the Limit of Rapid Cooling
• A Generative Diffusion Model for Amorphous Materials
• Statistical Topology of Bond Networks with Applications to Silica
• 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