DYNAMICAL HETEROGENEITY IN GEO2 LIQUID: INSIGHT FROM MOLECULAR DYNAMICS SIMULATION DATAS

Abstract

This study shows the result on structure and dynamics of GeO₂ liquid at 3500 K and 0÷15 GPa which investigated by molecular dynamics simulation. At ambient pressure, most of units structure are GeO₄. Under compression, there is a gradually structure change. At 15 GPa, the structure of GeO₂ liquid is a mixture of GeO₄, GeO₅ and GeO₆ structure units. We also monitor the clustering processes of 5 set of atoms. The atoms of A₀ set are chosen randomly in the system. The A₂ and A₃ are most mobile and immobile atoms; The A₄ and A₅ consist of atoms which the reactions happen most and rarely frequently within time simulation, respectively. The number clusters of A₀ sets are always larger than that of A₁, A₂, A₃ and A₄. The result shows that dynamics is heterogeneous. The reactions which are not uniformly distributed in the simulation space are origin of this phenomena. They happen frequently in mobile regions and rarely in immobile regions.