The Journal of Physical Chemistry B· 2026Q1
Revealing the Structure of Barium Oxyfluoroborate Glasses Using Molecular Dynamics, Total Neutron Scattering, and Nuclear Magnetic Resonance
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- Q1SCImago
- 2026year
Short summary
Barium oxyfluoroborate glasses (NaF (100 – x) (BaO·2B2O3) system, x = 0–35%) show an increased N4 fraction, indicating a shift towards more boron atoms bonded to one oxygen and three fluorines (BO3F) or two oxygens and two fluorines (BO2F).
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Key points
- Barium oxyfluoroborate glasses were studied using a combination of experimental (neutron scattering, NMR) and computational (MD simulations) methods.
- An increase in the N4 fraction was observed in glasses with higher fluorine content (0-35% NaF).
- The N4 fraction increase is linked to the formation of BO3F and BO2F structural units.
- These structural changes are relevant for tuning glass properties for optical, photonic, and sensing applications.
AI-generated from the title and abstract; the full text is not read.
Abstract
Abstract Oxyfluoroborate glasses and glass-ceramics have attracted significant interest for optical, photonic, and sensing applications due to their tunable structural properties and low phonon energy environment. In this work, total neutron scattering, nuclear magnetic resonance, and molecular dynamics simulations were used to study the structural changes observed in samples of the NaF (100 – x) (BaO·2B2O3) system with x = 0–35% (% in mol). An increase in the N4 fraction was observed, which can be explained by the variation in the proportion of BO3F and BO2F structures present in the sample.
The authors' abstract, as published at the source. The Journal of Physical Chemistry B, 2026 · DOI ↗
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Field: Ceramics and Composites
Ceramics and CompositesMaterials Science