Grain boundary energy models and boundary splitting

Abstract

Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for boundary dissociation, i.e., for a further reduction of the overall energy by splitting a boundary into two boundaries parallel to the original one. Such splitting is prevented by constraining the energy model with inequalities opposite to the boundary wetting condition. The inequalities are applicable only to triplets of boundaries that match the assumed geometric configuration. Relationships connecting the parameters of such boundaries are derived, implications of the inequalities that prevent boundary splitting are considered, and an example energy model is shown to allow boundary decomposition. Knowing whether a given energy model permits boundary dissociation and which boundaries can be affected is important for evaluating its performance in polycrystal simulations.