Computer simulation of the structural transformation in liquid Al2O3

We investigate the pressure-induced structural transformation in liquid Al2O3 by a molecular dynamics (MD) method. Simulations were done in the basic cube, under periodic boundary conditions, containing 3000 ions with Born-Mayer-type pair potentials. The structure of the liquid Al2O3 model with a real density at ambient pressure is in good agreement with Landron's experiment. In order to study the structural transformation, seven models of liquid alumina at temperature 2500 K and at densities in the range 2.80-4.5 g cm-3 have been built. The microstructure of Al2O3 systems has been analysed through the pair radial distribution functions, coordination number distributions, interatomic distances and bond-angle distributions. And we found clear evidence of a structural transition in liquid alumina from a tetrahedral to an octahedral network. According to our results, this transformation occurred at densities in the range 3.6-4.5 g cm-3. We also obtained an anomalous density dependence of the self-diffusion constant in the region of the structural transformation