Mesoscopic Monte Carlo simulations of interfacial films in ZnO-Bi2O3 ceramics

This paper reports mesoscopic Monte Carlo simulations (in which a ‘mesoscopic particle’ corresponds to a group of atoms or molecules) of interfacial films in ZnO-Bi₂O₃ binary ceramics. We observe the formation of Bi₂O₃-rich interfacial phases at the surface of ZnO grains (surface amorphous films) or at the grain-boundary between ZnO grains (intergranular films). In qualitative agreement with the experimental results reported on premelting of ceramics, the thickness of these films increases as the temperature increases up to the eutectic temperature. Moreover, the Bi₂O₃ concentration in the surficial or intergranular films is found to be larger than in the bulk. These surficial films exhibit both some layering and lateral ordering.