Topological model for Bi2O3-NaPO3 glasses. I. Prediction of glass transition temperature and fragility

Kuo Hao Lee, Qiuju Zheng, Jinjun Ren, Collin J. Wilkinson, Yongjian Yang, Karan Doss, John C. Mauro

Research output: Contribution to journalArticle

Abstract

In this report, a topological constraint model is developed to predict the glass transition temperature (Tg) and liquid fragility (m) of xBi2O3·(1-x)NaPO3 glass-forming systems by considering the hierarchy of temperature-dependent constraints, including contributions from the modifying cations (Bi3+ and Na+). The model is shown to give an accurate prediction of the Tg and m as a function of composition (x). The increase of Tg with x is mainly caused by the formation of the Bi—O linear constraints and also contributions from O–Bi–O angular constraints, which increase the connectivity of the network. The model also accurately predicts the trend of m with composition, which shows a minimum at around x = 5 mol% due to the competition between the contributions from the Na—O linear constraints and the O–Bi–O angular constraints.

Original languageEnglish (US)
Article number119534
JournalJournal of Non-Crystalline Solids
Volume521
DOIs
StatePublished - Oct 1 2019

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glass transition temperature
Glass
glass
predictions
Chemical analysis
Cations
Positive ions
Liquids
hierarchies
Glass transition temperature
trends
cations
Temperature
liquids
temperature

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

Cite this

Lee, Kuo Hao ; Zheng, Qiuju ; Ren, Jinjun ; Wilkinson, Collin J. ; Yang, Yongjian ; Doss, Karan ; Mauro, John C. / Topological model for Bi2O3-NaPO3 glasses. I. Prediction of glass transition temperature and fragility. In: Journal of Non-Crystalline Solids. 2019 ; Vol. 521.
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abstract = "In this report, a topological constraint model is developed to predict the glass transition temperature (Tg) and liquid fragility (m) of xBi2O3·(1-x)NaPO3 glass-forming systems by considering the hierarchy of temperature-dependent constraints, including contributions from the modifying cations (Bi3+ and Na+). The model is shown to give an accurate prediction of the Tg and m as a function of composition (x). The increase of Tg with x is mainly caused by the formation of the Bi—O linear constraints and also contributions from O–Bi–O angular constraints, which increase the connectivity of the network. The model also accurately predicts the trend of m with composition, which shows a minimum at around x = 5 mol{\%} due to the competition between the contributions from the Na—O linear constraints and the O–Bi–O angular constraints.",
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Topological model for Bi2O3-NaPO3 glasses. I. Prediction of glass transition temperature and fragility. / Lee, Kuo Hao; Zheng, Qiuju; Ren, Jinjun; Wilkinson, Collin J.; Yang, Yongjian; Doss, Karan; Mauro, John C.

In: Journal of Non-Crystalline Solids, Vol. 521, 119534, 01.10.2019.

Research output: Contribution to journalArticle

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AU - Lee, Kuo Hao

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AU - Yang, Yongjian

AU - Doss, Karan

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