Structural Analysis of Amorphous GeO2 under High Pressure Using Reverse Monte Carlo Simulations
Abstract
The structural properties of amorphous GeO2, 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 units up to ca.~4 (/0 = 1.15), which is explained by the reduction of cavity volumes. With further application of pressure, an increase in the number of GeO5 units is first observed, which is then followed more gradually by an increase in the number of GeO6 units.
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