Implicit glass model for simulation of crystal nucleation for glass- ceramics

ME McKenzie and S Goyal and T Loeffler and L Cai and I Dutta and DE Baker and JC Mauro, NPJ COMPUTATIONAL MATERIALS, 4, UNSP 59 (2018).

DOI: 10.1038/s41524-018-0116-5

Predicting crystal nucleation behavior in glass-ceramic materials is important to create new materials for high-tech applications. Modeling the evolution of crystal microstructures is a challenging problem due to the complex nature of nucleation and growth processes. We introduce an implicit glass model (IGM) which, through the application of a Generalized Born solvation model, effectively replaces the glass with a continuous medium. This permits the computational efforts to focus on nucleating atomic clusters or undissolved impurities that serve as sites for heterogeneous nucleation. We apply IGM to four different systems: binary barium silicate (with two different compositions), binary lithium silicate, and ternary soda lime silicate and validate our precipitated compositions with established phase diagrams. Furthermore, we nucleate lithium metasilicate clusters and probe their structures with SEM. We find that the experimental microstructure matches the modeled growing cluster with IGM for lithium metasilicate.

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