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PreprintCC BYChemRxiv

Non-bridging oxygen as the master variable linking structure to the elastic, electronic, and photonic properties of heavy, polarizable cesium silicate glasses

  • Hicham Jabraoui1
  • Yann Vaills2,3
  • Michael Nolan4,5
5 affiliations
  1. 1Technology Innovation Institute
  2. 2CEMHTI
  3. 3CNRS UPR 3079, Université d’Orléans
  4. 4Tyndall National Institute
  5. 5University College Cork
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Abstract

Cesium silicate glasses, (Cs2O)x(SiO2)1−x, are candidate hosts for optical, dielectric and nuclear-waste-immobilization applications, yet the large, polarizable Cs+ cation is poorly described by conventional potentials. We combine a firstprinciples reference with a single, composition-transferable machine-learned force field for the full range x = 0–0.30, built by pooling the ab initio data of all compositions with no empirical parametrization. First-principles calculations show wide-gap insulators whose gap narrows from 5.9 to 3.3 eV, while the static dielectric constant nearly doubles and the refractive index and optical basicity rise, in agreement with experiment. The pooled potential then scales these cells to nanometre-sized glasses, reproducing the density (within ∼2%, and 5% at x = 0.20), the intact SiO4 network, and the bridging-to-non-bridging-oxygen conversion and Qn depolymerization. Its elastic constants agree with Brillouinscattering experiments, and its pair-correlation functions and structure factors match the ab initio reference. A single structural variable, the non-bridging oxygen, governs these trends quantitatively: the moduli decay exponentially to a stiffness floor with a common non-bridging-oxygen scale and the gap narrows linearly with it, making it a quantitative descriptor linking structure to the elastic, electronic and photonic properties and a transferable basis for designing heavy-alkali silicate glasses.

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Cite

BibTeXRIS
BibTeX
@misc{jabraoui2026nonbridging,
  title = {{Non-bridging oxygen as the master variable linking structure to the elastic, electronic, and photonic properties of heavy, polarizable cesium silicate glasses}},
  author = {Hicham Jabraoui and Yann Vaills and Michael Nolan},
  howpublished = {ChemRxiv},
  year = {2026},
  month = sep,
  doi = {10.26434/chemrxiv.15008554/v1},
  url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008554/v1},
  note = {CC BY},
}
RIS
TY  - UNPB
TI  - Non-bridging oxygen as the master variable linking structure to the elastic, electronic, and photonic properties of heavy, polarizable cesium silicate glasses
AU  - Hicham Jabraoui
AU  - Yann Vaills
AU  - Michael Nolan
PY  - 2026
DA  - 2026/09/09
PB  - ChemRxiv
DO  - 10.26434/chemrxiv.15008554/v1
UR  - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15008554/v1
AB  - Cesium silicate glasses, (Cs2O)x(SiO2)1−x, are candidate hosts for optical, dielectric and nuclear-waste-immobilization applications, yet the large, polarizable Cs+ cation is poorly described by conventional potentials. We combine a firstprinciples reference with a single, composition-transferable machine-learned force field for the full range x = 0–0.30, built by pooling the ab initio data of all compositions with no empirical parametrization. First-principles calculations show wide-gap insulators whose gap narrows from 5.9 to 3.3 eV, while the static dielectric constant nearly doubles and the refractive index and optical basicity rise, in agreement with experiment. The pooled potential then scales these cells to nanometre-sized glasses, reproducing the density (within ∼2%, and 5% at x = 0.20), the intact SiO4 network, and the bridging-to-non-bridging-oxygen conversion and Qn depolymerization. Its elastic constants agree with Brillouinscattering experiments, and its pair-correlation functions and structure factors match the ab initio reference. A single structural variable, the non-bridging oxygen, governs these trends quantitatively: the moduli decay exponentially to a stiffness floor with a common non-bridging-oxygen scale and the gap narrows linearly with it, making it a quantitative descriptor linking structure to the elastic, electronic and photonic properties and a transferable basis for designing heavy-alkali silicate glasses.
ER  -