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Structural Analysis of Amorphous GeO$_2$ under High Pressure Using Reverse Monte Carlo Simulations

Materials Science 2024-09-10 v1 Disordered Systems and Neural Networks

Abstract

The structural properties of amorphous GeO2_2, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron diffraction experiments with isotopic substitution. The results indicate the retention of the topological structure containing predominantly tetrahedral GeO4_4 units up to ca.~\SI{4}{\giga\pascal} (ρ/ρ0=1.15\rho/\rho_0 = 1.15), which is explained by the reduction of cavity volumes. With further application of pressure, an increase in the number of GeO5_5 units is first observed, which is then followed more gradually by an increase in the number of GeO6_6 units.

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Cite

@article{arxiv.2409.05604,
  title  = {Structural Analysis of Amorphous GeO$_2$ under High Pressure Using Reverse Monte Carlo Simulations},
  author = {Kenta Matsutani and Asumi Yamauchi and Shusuke Kasamatsu and Takeshi Usuki},
  journal= {arXiv preprint arXiv:2409.05604},
  year   = {2024}
}
R2 v1 2026-06-28T18:38:30.458Z