- © 2008 American Mineralogist
Refractory oxide melts of the binary system MgO-Al2O3 have been studied by molecular dynamics simulation using an advanced ionic interaction model derived from first-principles. The simulations reproduce well experimental densities, structure factors, and transport properties. Anomalous behavior of the latter was observed as a function of melt composition. The minimum in the Al self-diffusion and the respective maximum in the shear viscosity around MgAl4O7 composition are explained by structural changes in the melt.