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- W4317234077 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." @default.
- W4317234077 created "2023-01-18" @default.
- W4317234077 creator A5034074283 @default.
- W4317234077 creator A5042849015 @default.
- W4317234077 date "2023-01-18" @default.
- W4317234077 modified "2023-09-30" @default.
- W4317234077 title "Modeling thermophysical properties of glasses" @default.
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- W4317234077 doi "https://doi.org/10.1038/s41598-023-27747-5" @default.
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- W4317234077 hasPublicationYear "2023" @default.
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