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Amorphous materials: Properties, structure, and durability

Atomic structure and transport properties of MgO-Al₂O₃ melts: A molecular dynamics simulation study

GeoForschungsZentrum Potsdam, Section 4.1, Telegrafenberg, 14473 Potsdam, Germany

Correspondence: ^* E-mail: jahn{at}gfz-potsdam.de

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.

Key Words: Molecular dynamics simulation • Al₂O₃ • MgO • melt • structure • viscosity • diffusion