Abstract
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.
Highlights
Glass-ceramics consist of crystals embedded in a glassy matrix, which can create a wide range of products with tunable thermal, optical, and mechanical properties
Controlling the crystallization process allows glass-ceramic properties to range from highly transparent to opaque with unique properties such as ultra-low thermal expansion, tunable fluorescence, chemical durability, or improved mechanical properties compared to their base glass compositions.[1]
The isothermal-isobaric (NPT) ensemble is used with the Berendsen thermostat with a time constant of 0.1 fs and a relaxation constant of 100 fs
Summary
Glass-ceramics consist of crystals embedded in a glassy matrix, which can create a wide range of products with tunable thermal, optical, and mechanical properties. Controlling the crystallization process allows glass-ceramic properties to range from highly transparent to opaque with unique properties such as ultra-low thermal expansion, tunable fluorescence, chemical durability, or improved mechanical properties compared to their base glass compositions.[1] These properties have led glass-ceramics to be used in an ever expanding list of applications 2–5 including dental and medical implants, aerospace equipment, nuclear waste mediation, cooktop panels, and personal armor protection. Understanding how to suppress nucleation during glass manufacturing would led to fewer devitrified wasted products.[6] A better understanding of the nucleation and crystallization mechanisms will lead to improved materials and manufacturing processes for both glass and glass-ceramic products. Nucleation is a rare event occurring on nanometer length scales
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
