Computational Fracture and Thermal Analysis of Glass-Ceramics under Extreme Conditions

The research on a wide range of glass-ceramics has gained a great attention in the areas of nanotechnology and materials science. In particular, lithium disilicate, aluminum silicates, lithium aluminum silicate glass-ceramics have been successful in many industry applications, owing to their generally superior mechanical properties such as high flexural strength and fracture toughness. As such, it is virally important to obtain fundamental understanding of mechanical/thermal characteristics of the glass ceramic materials to be extended to other commercial applications like display glasses and heat exchangers. However, the mechanical/thermal properties of those materials still remain elusive because of the lack of computational effort to model such a complex system. Here, we perform reactive molecular dynamics (RMD) simulations to reveal mechanical behaviors of glass-ceramics under tensile conditions. We also identify thermal behaviors of the glass-ceramics to better understand materials behaviors at extreme conditions. Our work will make a reasonable contribution to the scalable and reliable synthesis of glass ceramics-based composites at extreme conditions.