Abstract
Molecular dynamics simulation of Germania (GeO2) melt at different densities has been carried out to investigate the microstructural transformation, polyamorphism and structural heterogeneity. The structure of GeO2 is studied by GeOx basic units and their cluster. The simulation results show that the structure of GeO2 is formed by GeOx structural units linking to each other via with corner-sharing, edge-sharing, face-sharing bond. The polyamorphism and structural heterogeneity in GeO2 depend on fraction of GeOx units and distribution of GeOx cluster. The relationship between structure and density is analyzed via the change of pair radial distribution function (PRDF). The edge- and face-sharing bonds are responsible for the first peak splitting of Ge–Ge PRDF. The location of the two first sub-peaks of Ge–Ge PRDF corresponds to the length of edge- and corner-sharing bonds.
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