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

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 AgSbO ₃ nucleating agents and conduct a detailed thermodynamic and kinetic investigation of its promoting effects in Li ₂SiO ₃ using first-principles molecular dynamics. Statistical results from pair distribution functions indicate that in the presence of AgSbO ₃ nucleating agents in Li ₂SiO ₃, the structure tends to exhibit a more crystalline distribution. The diffusion coefficient of Li ions in AgSbO ₃–Li ₂SiO ₃ is 0.47 × 10 ^–6 cm ²/s, which is one-tenth of the value of Li ions in amorphous Li ₂SiO ₃. Additionally, a molecular dynamics approach was employed to screen and analyze motion trajectories of 16 lithium ions. All of these data suggest that AgSbO ₃ nucleating agents can accelerate crystallization of Li ₂SiO ₃. This work provides an atomic-scale discussion of nucleating agents` effects in photosensitive glass-ceramics.