Stability of the grain configurations of thin films—A model for agglomeration

Abstract

We have calculated the energy of three distinct grain configurations, namely, completely connected, partially connected, and unconnected configurations, evolving during a spheroidization of polycrystalline thin film by extending a geometrical model due to Miller et al. to the case of spheroidization at both the surface and film-substrate interface. “Stability” diagram defining a stable region of each grain configuration has been established in terms of the ratio of grain size to film thickness versus equilibrium wetting or dihedral angles at various interface energy conditions. The occurrence of spheroidization at the film-substrate interface significantly enlarges the stable region of unconnected grain configuration thereby greatly facilitating the occurrence of agglomeration. Complete separation of grain boundary is increasingly difficult with a reduction of equilibrium wetting angle. The condition for the occurrence of agglomeration differs depending on the equilibrium wetting or dihedral angles. The agglomeration occurs, at low equilibrium angles, via partially connected configuration containing stable holes centered at grain boundary vertices, whereas it occurs directly via completely connected configuration at large equilibrium angles except for the case having small surface and/or film-substrate interface energy. The initiation condition of agglomeration is defined by the equilibrium boundary condition between the partially connected and unconnected configurations for the former case, whereas it can, for the latter case, largely deviate from the equilibrium boundary condition between the completely connected and unconnected configurations because of the presence of a finite energy barrier to overcome to reach the unconnected grain configuration.