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

doi:10.1016/j.jnoncrysol.2019.119534

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

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

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Abstract

In this report, a topological constraint model is developed to predict the glass transition temperature (T_g) 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 T_g and m as a function of composition (x). The increase of T_g 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 language	English (US)
Article number	119534
Journal	Journal of Non-Crystalline Solids
Volume	521
DOIs	https://doi.org/10.1016/j.jnoncrysol.2019.119534
State	Published - Oct 1 2019

All Science Journal Classification (ASJC) codes

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

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10.1016/j.jnoncrysol.2019.119534

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

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.",

author = "Lee, \{Kuo Hao\} and Qiuju Zheng and Jinjun Ren and Wilkinson, \{Collin J.\} and Yongjian Yang and Karan Doss and Mauro, \{John C.\}",

note = "Funding Information: Q. Zheng would like to acknowledge support by National Natural Science Foundation of China (51802165), Shandong Provincial Natural Science Foundation, China (ZR2017LEM007), and Qilu University of Technology (Shandong Academy of Sciences) International Joint Research Funding (QLUTGJHZ2018024). J.C. Mauro is grateful for support from the U.S. National Science Foundation (CMMI 1762275). We declare no competing interests. The authors have no conflicts of interest. Funding Information: Q. Zheng would like to acknowledge support by National Natural Science Foundation of China (51802165), Shandong Provincial Natural Science Foundation, China (ZR2017LEM007), and Qilu University of Technology (Shandong Academy of Sciences) International Joint Research Funding (QLUTGJHZ2018024). J.C. Mauro is grateful for support from the U.S. National Science Foundation ( CMMI 1762275 ). Publisher Copyright: {\textcopyright} 2019 Elsevier B.V.",

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doi = "10.1016/j.jnoncrysol.2019.119534",

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AU - Lee, Kuo Hao

AU - Zheng, Qiuju

AU - Ren, Jinjun

AU - Wilkinson, Collin J.

AU - Yang, Yongjian

AU - Doss, Karan

AU - Mauro, John C.

N1 - Funding Information: Q. Zheng would like to acknowledge support by National Natural Science Foundation of China (51802165), Shandong Provincial Natural Science Foundation, China (ZR2017LEM007), and Qilu University of Technology (Shandong Academy of Sciences) International Joint Research Funding (QLUTGJHZ2018024). J.C. Mauro is grateful for support from the U.S. National Science Foundation (CMMI 1762275). We declare no competing interests. The authors have no conflicts of interest. Funding Information: Q. Zheng would like to acknowledge support by National Natural Science Foundation of China (51802165), Shandong Provincial Natural Science Foundation, China (ZR2017LEM007), and Qilu University of Technology (Shandong Academy of Sciences) International Joint Research Funding (QLUTGJHZ2018024). J.C. Mauro is grateful for support from the U.S. National Science Foundation ( CMMI 1762275 ). Publisher Copyright: © 2019 Elsevier B.V.

PY - 2019/10/1

Y1 - 2019/10/1

N2 - 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.

AB - 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

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