Abstract
Molecular dynamic simulation has been done to determine the dynamic and local structureof liquid alumina at 3000 K. Fourteen different systems at densities ranging from 2.5 to4.5 g cm−3 was prepared by compressing the low-density melt. Two kinds of pore aggregation, porecluster and pore tube, were examined. Clear evidence was found of structuraltransformation from a tetrahedral to an octahedral network. For a low-density system therewas a large pore tube, which involved 93% of oxygen-vacancy-like pores and spread overthe whole simulation cell. Conversely, in a high-density system the largest pore tubecontained less than 1% of all oxygen-vacancy-like pores. A similar trend also was observedfor other pore kinds such as aluminium-vacancy-like pores and large pore clusters. Thediffusion constants significantly decreased in the region of the structural transformation.The diffusion mechanism in low- and high-density systems was examined and is discussedhere.
Published Version
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