Atomistic observations on the structure evolution of glass-ceramics induced by the cascade collisions

Quantifying the response heterogeneity induced by the structural heterogeneity of Glass-Ceramics (GCs) during the collision procedures remains challenging. In this study, the Molecular dynamics (MD) method with continuous controlled melting, quenching, electron stopping effect, and the collisions is developed. The details of structure evolution of both crystalline phase (CP) and glass phase (GP) in GCs induced by the cascade collisions, as well as thermal peak effect are simulated. The results show that the period of the cascade collisions in GP is more extended than that in CP. During the cascade collisions, both kinetic and potential energy change sharply induced by the high dissociation threshold in CP. On the contrary, the conversion between kinetic and potential energy is relatively smooth in GP. Also, unlike in CP, the high-energy state atoms in GP are easier to leave after absorbing energy, leading to more irreversible structural changes. In addition, the atoms in CP are easier to propagate energy over a long distance, however, the atoms in GP are more likely to accumulate energy in a small range. These understandings as the theoretical basis are crucial for controlling the nanostructure of heterogeneous materials like GCs to meet specific property requirements.