Computational fracture and thermal analysis of glass-ceramics using ReaxFF reactive molecular dynamics simulations

Glass-ceramics are widely utilized in diverse industrial applications, such as display panels and automotive components, owing to their exceptional mechanical strength. The properties of such materials can be precisely tailored by adjusting critical parameters, including chemical composition and crystal additives. Despite their significance, the underlying mechanisms by which these parameters affect the fracture and thermal behaviors of glass-ceramics remain insufficiently understood. To address this, we utilized reactive molecular dynamics (RMD) simulations to fundamentally investigate the behaviors of various glass-ceramic materials at the atomic scale. The RMD results provide valuable insights into the mechanical and thermal properties of glass-ceramics, demonstrating that substituting Li/Al in the base glass significantly enhances these properties, while the incorporation of crystal grains further improves the mechanical performance of the amorphous glass-ceramics. These findings advance the fundamental understanding of glass-ceramics and support the development of innovative materials for technological and manufacturing applications.