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Predicting Ionic Diffusion in Glass from Its Relaxation Behavior.

Collin J Wilkinson¹, Karan Doss¹, Daniel R Cassar²

¹Department of Materials Science and Engineering , The Pennsylvania State University , University Park , Pennsylvania 16802 , United States.

The Journal of Physical Chemistry. B

|January 21, 2020

Summary

This summary is machine-generated.

This study presents a new model to predict ionic diffusion in glasses based on their viscosity. It accurately forecasts diffusion barriers, crucial for understanding glass properties and developing new materials.

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Area of Science:

Materials Science
Physical Chemistry
Condensed Matter Physics

Background:

The Stokes-Einstein relation links diffusion and viscosity in liquids but fails near the glass transition.
Glass properties, including ionic diffusivity, are influenced by nonequilibrium viscosity, glass transition temperature, and fragility.

Purpose of the Study:

To develop a predictive model for ionic diffusivity in glasses based on their nonequilibrium viscosity.
To account for the compositional dependence of glass properties in the model.

Main Methods:

Derivation of a model relating the free energy activation barrier for diffusion to the activation enthalpy for viscous flow.
Utilizing the Mauro-Allan-Potuzak model for nonequilibrium viscosity.
Validation through experimental data and nudged-elastic band calculations on sodium silicate and borate glasses.

Main Results:

Accurate prediction of activation barriers for alkali ion diffusion in glasses.
Demonstration of the model's ability to capture compositional effects on diffusion.

Conclusions:

The derived model successfully predicts ionic diffusivity in glasses by linking it to nonequilibrium viscosity.
This approach provides a new tool for understanding and engineering the properties of glassy materials.