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Updated: Oct 25, 2026

Fluid-cell Raman Spectroscopy for operando Studies of Reaction and Transport Phenomena during Silicate Glass Corrosion
Published on: May 9, 2025
Microstructure of Binary Al2O3-Y2O3 Glasses Investigated by Molecular Dynamics Simulation and Raman Spectroscopy
Xiang Xia1, Jinglin You1, Yufan Zhao1
1State Key Laboratory of Advanced Special Steel & Shanghai Key Laboratory of Advanced Ferrometallurgy & School of Materials Science and Engineering, Shanghai University, Shanghai200444, China.
Abstract:
In this study, molecular dynamics simulations combined with Raman spectroscopic characterization were employed to investigate the local coordination environments, oxygen coordination states, polyhedral connectivity, and network polymerization characteristics in binary Al2O3-Y2O3 glasses within the composition range of 60-75 mol % Al2O3. Comprehensive analysis of the radial distribution function, coordination number distribution, and angular distribution function has been used to characterize the short-range ordered structures of Al-O and Y-O and to elucidate the distribution characteristics of aluminum-oxygen structure units such as [AlO4], [AlO5], and [AlO6]. Furthermore, the evolution of corner-sharing and edge-sharing behaviors, revealed by bond-angle variations, has been identified. Distributions of oxygen species and Qi species further revealed the evolution of glass network connectivity with composition variation. Deconvolution of Raman spectra in the high-wavenumber region enabled the quantitative analysis of microstructure species. This study provided a comprehensive understanding of the structure evolution in Al-rich binary Al2O3-Y2O3 glasses, establishing a theoretical foundation for the rational network design.
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