Predicting nepheline precipitation in waste glasses using ternary submixture model and machine learning

Date

2021-11-01

Author

Lu, Xiaonan
Sargın, Irmak
Vienna, John D.

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This work is licensed under a Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

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Nepheline precipitation in nuclear waste glasses during vitrification can be detrimental due to the negative effect on chemical durability often associated with its formation. Developing models to accurately predict nepheline precipitation from compositions is important for increasing waste loading since existing models can be overly conservative. In this study, an expanded dataset of 955 glasses, including 352 high-level waste glasses, was compiled from literature data. Previously developed submixture models were refitted using the new dataset, where a misclassification rate of 7.8% was achieved. In addition, nine machine learning (ML) algorithms (k-nearest neighbor, Gaussian process regression, artificial neural network, support vector machine, decision tree, etc.) were applied to evaluate their ability to predict nepheline precipitation from glass compositions. Model accuracy, precision, recall/sensitivity, and F1 scores were systemically compared between different ML algorithms and modeling protocols. Model prediction with an accuracy of similar to 0.9 (misclassification rate of similar to 10%) was observed for different algorithms under certain protocols. This study evaluated various ML models to predict nepheline precipitation in waste glasses, highlighting the importance of data preparation and modeling protocol, and their effect on model stability and reproducibility. The results provide insights into applying ML to predict glass properties and suggest areas for future research on modeling nepheline precipitation.

Subject Keywords

crystals, crystallization, glass, modeling, model, nuclear waste, COMPRESSIVE STRENGTH, CONCRETE, DISSOLUTION

URI

https://hdl.handle.net/11511/96125

Journal

JOURNAL OF THE AMERICAN CERAMIC SOCIETY

DOI

https://doi.org/10.1111/jace.17983

Collections

Department of Metallurgical and Materials Engineering, Article

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Citation Formats

X. Lu, I. Sargın, and J. D. Vienna, “Predicting nepheline precipitation in waste glasses using ternary submixture model and machine learning,” JOURNAL OF THE AMERICAN CERAMIC SOCIETY, vol. 104, no. 11, pp. 5636–5647, 2021, Accessed: 00, 2022. [Online]. Available: https://hdl.handle.net/11511/96125.