Predicting Cation Interactions in Alkali Aluminoborate Glasses using Statistical Mechanics

Mikkel S. Bødker, Rasmus Christensen, Luna G. Sørensen, Martin B. Østergaard, Randall E. Youngman, John C. Mauro, Morten M. Smedskjaer

Research output: Contribution to journalArticlepeer-review

Abstract

In this work, we attempt to predict the composition-structure relationship in alkali aluminoborate glasses by using a recent statistical mechanics-based model that has previously been applied to predict the structure of binary modifier-former and ternary modifier-former-former oxide glasses. However, the structure of glasses with network intermediates such as Al2O3 has not yet been predicted with this approach. We thus extend the statistical mechanics-based model to predict composition-structure relations in Na2O-Al2O3-B2O3 glasses with different structural assumptions regarding the role of high-coordinated aluminum species. This ternary glass system was chosen since its structure has been thoroughly investigated in literature and is thus the best system for training the statistical mechanics-based model. To test and validate the model parameters established in the Na2O-Al2O3-B2O3 glass system, we accurately predict the structural speciation in Cs2O-Al2O3-B2O3 and Li2O-Al2O3-B2O3 glasses with the same parameters for Al-B interactions.

Original languageEnglish (US)
Article number120099
JournalJournal of Non-Crystalline Solids
Volume544
DOIs
StatePublished - Sep 15 2020

All Science Journal Classification (ASJC) codes

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

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