Atomic-scale Fracture Modeling in Lithium disilicate Glass-Ceramics by Reactive Molecular Dynamics Simulations

Lithium disilicate (LS2) glass-ceramics have been successful in many industry applications such as display glasses, owing to their generally superior mechanical properties such as high flexural strength and fracture toughness. As such, it is vitally important to have fundamental understanding of mechanical characteristics of the glass ceramic materials to be extended to other commercial applications. However, effects of materials phase (e.g., the ratio of amorphous phase to crystal phase) on fracture mechanics still remain elusive. Here, we perform reactive molecular dynamics (RMD) simulations to reveal mechanical behaviors of LS2 glass-ceramics depending on volume fraction of crystal phases. We also identify key facture mechanisms of these materials which may help advance experimental design of higher quality glass-ceramic materials. We believe our work will make a unique contribution to the scalable and reliable synthesis of aerospace materials like glass-based composites at extreme conditions.