Mesoscopic Monte Carlo simulations of interfacial films in ZnO-Bi_2O_3 ceramics

摘要

This paper reports mesoscopic Monte Carlo simulations (in which a 'mesoscopic particle' corresponds to a group of atoms or molecules) ofinterfacial films in ZnO-Bi_2O_3 binary ceramics. We observe the formation of Bi_2O_3-rich interfacial phases at the surface of ZnO grains (surfaceamorphous films) or at the grain-boundary between ZnO grains (intergranular films). In qualitative agreement with the experimental results reportedon premelting of ceramics, the thickness of these films increases as the temperature increases up to the eutectic temperature. Moreover, the Bi_2O_3concentration in the surficial or intergranular films is found to be larger than in the bulk. These surficial films exhibit both some layering and lateralordering.