Modeling thermophysical properties of glasses
Document Type
Article
Date of Original Version
12-1-2023
Abstract
Metal oxide glasses are important in various industries because their properties can be tailored to meet application-specific requirements. However, there are few rigorous modeling tools for predicting thermomechanical properties of these materials with acceptable accuracy and speed, yet these properties can play a critical role in material design. In this article, a general multi-scale modeling framework based on Monte Carlo simulation and a cubic equation of state for predicting thermomechanical properties is presented. There are two novel and fundamental aspects of this work: (1) characterization of glass transition and softening temperatures as adjacent saddle points on the heat capacity versus temperature curve, and (2) a new moving boundary equation of state that accounts for structure and ‘soft’ repulsion. In addition, modeling capabilities are demonstrated by comparing thermomechanical properties of a pure B2O3 glass and PbO–B2O3 glass predicted by the equation of state to experimental data. Finally, this work provides a rigorous approach to estimating thermophysical properties for the purpose of guiding experimental work directed at tailoring thermomechanical properties of glasses to fit applications.
Publication Title, e.g., Journal
Scientific Reports
Volume
13
Issue
1
Citation/Publisher Attribution
Lucia, Angelo, and Otto Gregory. "Modeling thermophysical properties of glasses." Scientific Reports 13, 1 (2023). doi: 10.1038/s41598-023-27747-5.