Molecular dynamics simulations of calcium aluminosilicate intergranular films on (0001) Al2O3 facets

Molecular dynamics simulations of intergranular films (IGF) containing SiO2 , Al2O3, and CaO in contact with two surface terminations of the basal plan e of Al2O3 were performed to model faceted grain boundaries in sintered Al2 O3. In both the aluminum-terminated and the oxygen-terminated crystal surfa ces, cage structures were observed in the intergranular film at the interfa ce. Complete epitaxy of aluminum and silicon cations from the IGF was obser ved on the oxygen termination of the crystal surface. Calcium segregated to specific sites at the interface in all systems studied. Segregation of alu minum ions to the interface was observed from IGFs with high Al2O3 content. High-SiO2 IGFs impeded the growth of the first of the two aluminum layers parallel to the basal plane, whereas CaO promoted the growth of this layer. However, CaO impeded the growth of the second aluminum layer parallel to t he basal plane.