Thermodynamic and kinetic investigation on crystallization of photosensitive glass-ceramics via molecular dynamics

Abstract

Photosensitive glass-ceramics serves as a crucial support for advancement of integrated circuits in post Moore era. Nevertheless, current research lacks an in-depth discussion of crystallization and nucleation mechanisms induced by nucleating agents. Here, we select new AgSbO₃ nucleating agents and conduct a detailed thermodynamic and kinetic investigation of its promoting effects in Li₂SiO₃ using first-principles molecular dynamics. Statistical results from pair distribution functions indicate that in the presence of AgSbO₃ nucleating agents in Li₂SiO₃, the structure tends to exhibit a more crystalline distribution. The diffusion coefficient of Li ions in AgSbO₃–Li₂SiO₃ is 0.47 × 10^–6 cm²/s, which is one-tenth of the value of Li ions in amorphous Li₂SiO₃. Additionally, a molecular dynamics approach was employed to screen and analyze motion trajectories of 16 lithium ions. All of these data suggest that AgSbO₃ nucleating agents can accelerate crystallization of Li₂SiO₃. This work provides an atomic-scale discussion of nucleating agents' effects in photosensitive glass-ceramics.