Computational investigation of structural fluctuations in barium silicate glass

C Han and JC Mauro, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 109, e70481 (2025).

DOI: 10.1111/jace.70481

Structural fluctuations exist within glass-forming systems because of their non-crystalline structure and interactions between network formers and modifiers. A comprehensive understanding of structural fluctuations could be used to predict nucleation and crystallization in glass-forming systems. In this work, we investigate structural fluctuations from a computational perspective to provide atomic-scale insights into their fundamental mechanisms. A series of binary barium silicate glasses across a range of compositions were chosen for this study. Molecular dynamic simulations were used to analyze the fluctuations for bonding interactions, bond-angle distributions, and Qn distributions. Topological constraint theory is applied for predicting the rigidity of glass network form analyzing the bonds constraints and angular constraints within the glass matrix. Our approach combines molecular dynamic simulations with topological constraint theory to reveal the local rigidity and structural fluctuations within glass-forming systems at different temperatures.

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