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

• DOI: 10.1038/s41524-018-0116-5
• Publication Date: 2018-10-30T15:52:45Z
• Authors: Matthew E. McKenzie; Sushmit Goyal; Troy Loeffler; Ling Cai; Indrajit Dutta; David E. Baker; John C. Mauro
• Keywords: Supercooling; Silicate glass; Crystal (programming language); Soda lime; Glass-ceramic

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