Computer simulation of liquid Al2O3

摘要: Molecular dynamic simulation has been done to determine the and local structure of liquid alumina at 3000 K. Fourteen different systems densities ranging from 2.5 4.5 g cm−3 was prepared by compressing low-density melt. Two kinds pore aggregation, cluster tube, were examined. Clear evidence found structural transformation a tetrahedral an octahedral network. For system there large which involved 93% oxygen-vacancy-like pores spread over whole cell. Conversely, in high-density largest tube contained less than 1% all pores. A similar trend also observed for other such as aluminium-vacancy-like clusters. The diffusion constants significantly decreased region transformation. mechanism low- examined is discussed here.