Visualising the structure of liquid germanium dioxide under compression

Abstract

Oxygen packing factor (OPF) and atomic-level structure characteristics of the germania system at high temperature and pressure were investigated based on molecular dynamics (MD) simulation. Data analytic techniques, including Monte Carlo method, machine learning and data mining, were used to gain insights from the simulation data. We focus on elucidating the correlation between structure and OPF under high pressure. The research results have established the relationship of the network structure, polyamorphism, liquid–liquid phase transformations and microphase separation with OPF. The research findings revealed promising possibilities in developing novel materials and their applications.