Analytical model of the network topology and rigidity of calcium aluminosilicate glasses

Kai Yang, Yushu Hu, Zhou Li, N. M.Anoop Krishnan, Morten M. Smedskjaer, Christian G. Hoover, John C. Mauro, Gaurav Sant, Mathieu Bauchy

Research output: Contribution to journalArticlepeer-review

Abstract

Topological constraint theory (TCT) has enabled the prediction of various properties of oxide glasses as a function of their composition and structure. However, the robust application of TCT relies on accurate knowledge of the network structure and topology. Here, based on classical molecular dynamics simulations, we derive a fully analytical model describing the topology of the calcium aluminosilicate [(CaO)x(Al2O3)y(SiO2)1−xy, CAS] ternary system. This model yields the state of rigidity (flexible, isostatic, or stressed-rigid) of CAS systems as a function of composition and temperature. These results reveal the existence of correlations between network topology and glass-forming ability. This study suggests that glass-forming ability is encoded in the network topology of the liquid state rather than that of the glassy state.

Original languageEnglish (US)
Pages (from-to)3947-3962
Number of pages16
JournalJournal of the American Ceramic Society
Volume104
Issue number8
DOIs
StatePublished - Aug 2021
Externally publishedYes

Keywords

  • calcium aluminosilicate
  • molecular dynamics
  • topological constraint theory

ASJC Scopus subject areas

  • Ceramics and Composites
  • Materials Chemistry

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