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

Matthew E. McKenzie, Sushmit Goyal, Troy Loeffler, Ling Cai, Indrajit Dutta, David E. Baker, John C. Mauro

Research output: Contribution to journalArticle

1 Citation (Scopus)

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.

Original languageEnglish (US)
Article number59
Journalnpj Computational Materials
Volume4
Issue number1
DOIs
StatePublished - Dec 1 2018

Fingerprint

Glass-ceramics
Glass ceramics
Nucleation
Silicates
Crystal
Lithium
Glass
Crystals
Microstructure
Simulation
Binary System
Growth Process
Crystal microstructure
Solvation
Barium
Ceramic materials
Chemical analysis
Impurities
Ternary
Lime

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • Materials Science(all)
  • Mechanics of Materials
  • Computer Science Applications

Cite this

McKenzie, Matthew E. ; Goyal, Sushmit ; Loeffler, Troy ; Cai, Ling ; Dutta, Indrajit ; Baker, David E. ; Mauro, John C. / Implicit glass model for simulation of crystal nucleation for glass-ceramics. In: npj Computational Materials. 2018 ; Vol. 4, No. 1.
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Implicit glass model for simulation of crystal nucleation for glass-ceramics. / McKenzie, Matthew E.; Goyal, Sushmit; Loeffler, Troy; Cai, Ling; Dutta, Indrajit; Baker, David E.; Mauro, John C.

In: npj Computational Materials, Vol. 4, No. 1, 59, 01.12.2018.

Research output: Contribution to journalArticle

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AU - McKenzie, Matthew E.

AU - Goyal, Sushmit

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AU - Cai, Ling

AU - Dutta, Indrajit

AU - Baker, David E.

AU - Mauro, John C.

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