Inferring grain boundary structure–property relations from effective property measurements

Abstract

Grain boundaries strongly affect many materials properties in polycrystalline materials. However, very few structure-property models exist for grain boundaries, due in large part to the complicated and poorly understood way in which the properties of grain boundaries vary with their crystallographic structure. In the present work, we infer grain boundary structure-property correlations from measurements of the effective properties of a polycrystal. We refer to this approach as grain boundary properties localization. We apply this technique to a simple model system of grain boundary diffusivity in a two-dimensional microstructure, and infer the properties of low- and high-angle grain boundaries from the effective diffusivity of the grain boundary network. The generalization and use of these methods could greatly reduce the computational and experimental effort required to establish structure-property correlations for grain boundaries. More broadly, the technique of properties localization could be used to infer the properties of many microstructural constituents in complex microstructures.