Polycrystalline thin films could be unstable with respect to island formation (agglomeration) through grooving where grain boundaries intersect the free surface and/or thin film–substrate interface. A phase-field model was developed in order to study the evolution of the phases, composition, microstructure and morphology of such thin films. The phase-field model was quite general, describing compounds and solid solution alloys with sufficient freedom to choose solubilities, grain boundary and interface energies and heats of segregation to all interfaces. Analytical results were presented which described the interface profiles, with and without segregation, and which were confirmed using numerical simulations. It was demonstrated that the present model accurately reproduced theoretical grain boundary groove angles both at, and far from, equilibrium.

Phase-Field Model for Grain Boundary Grooving in Multi-component Thin Films. M.Bouville, S.Hu, L.Q.Chen, D.Chi, D.J.Srolovitz: Modelling and Simulation in Materials Science and Engineering, 2006, 14[3], 433-43