Computer simulation of GeO2 liquid

Abstract

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. © 2007 Elsevier B.V. All rights reserved.