Computer simulation of GeO2 liquid

The local structure and dynamic of liquid GeO₂ have been investigated by mean of molecular dynamics simulation. We have prepared 13 systems upon pressure ranging from −0.41 to 48.9 GPa. The local structure was analyzed through the pair radial distribution function, coordination number and bond-angle statistics, the characteristics of voids and void aggregations. Two kinds of void aggregations have been examined: void clusters and void tubes. It was found a large number of vacancy-like voids and microscopic cavities in low-density system. Furthermore, there is a large void tube consisting of 94% oxygen vacancy-like voids and it spreads over whole system. The considerable changes in dynamic and local structure between high-density and low-density systems indicated the possibility of the liquid–liquid phase transition.