Molecular dynamics simulation for structural heterogeneity and diffusion process in liquid GeO2

DOI: 10.18173/2354-1059.2021-0005

Abstract

In this paper, we perform a simulation about liquid GeO2. The structure and diffusion process are analyzed through the radial distribution function, the distribution of GeOx (x = 4, 5, 6) structural units, length distribution, angle distribution, and data visualization. Simulation results show that the structure of liquid GeO2 composes clusters of GeO4, GeO5, or GeO6. These clusters have sizes depending on pressure and are distributed heterogeneously in space. This result confirms the origin of dynamical heterogeneity in the liquid oxide systems. In addition, the diffusion coefficient of Ge and O decreases upon pressure. We show that the diffusion relates to the breaking bond Ge-O.