Statistical mechanical modeling of glass-forming systems: A practical review considering an example calcium silicate system

Abstract

The Glass Genome has only started to be explored. To advance the next generation design of glasses, both physics-informed and data-driven models must be widely available and understood. The most common difficulty in materials modeling is determining which are the simplest approaches appropriate for understanding and predicting key properties. The structure and properties of any material, including its thermodynamics and kinetics, originate from its underlying statistical mechanics. In this work, we present a tutorial view of statistical mechanical modeling of glass, covering structural predictions, structure-property relationships, and the complex kinetics of the glass-forming systems. While the approach presented herein is general and can be applied to any liquid or glassy system, we select calcium silicates as a specific example for this step-by-step review. We hope that this tutorial will be especially beneficial to those who are new to the modeling of glass-forming materials. A list of open questions related to the modeling techniques is also discussed.