Structure and dynamics in liquid alumina: Simulations with an ab initio interaction potential

The atomic structure and dynamics of liquid alumina are studied by molecular dynamics simulation. The interaction potential used accounts for the polarization and deformation of the ions up to a quadrupolar level. The potential is obtained by fitting to the ionic forces and multipoles from ab initio planewave DFT calculations on representative condensed phase ionic configurations. The potential so obtained is transferable and accounts for the phase behavior and other properties of crystalline Al2O3 as well as its mixtures with other oxides. Here it is shown that the total static and dynamic structure factors for the liquid are in excellent agreement with experiment.