Abstract
Grain boundary plane orientation is a profoundly important determinant of character in polycrystalline materials that is not well understood. This work demonstrates how boundary plane orientation fundamental zones, which capture the natural crystallographic symmetries of a grain boundary, can be used to establish structure-property relationships. Using the fundamental zone representation, trends in computed energy, excess volume at the grain boundary, and temperature-dependent mobility naturally emerge and show a strong dependence on the boundary plane orientation. Analysis of common misorientation axes even suggests broader trends of grain boundary energy as a function of misorientation angle and plane orientation. Due to the strong structure-property relationships that naturally emerge from this work, boundary plane fundamental zones are expected to simplify analysis of both computational and experimental data. This standardized representation has the potential to significantly accelerate research in the topologically complex and vast five-dimensional phase space of grain boundaries.
Highlights
The importance of the complete GB character, in particular the plane orientation, has been emphasized in several recent experimental and computational investigations
Even though recent experimental and computational advances facilitate the analysis of GBs in their full crystallographic detail, a consistent comparison of their properties and trends in distributions will be difficult without a standardized representation of GB plane orientation that naturally contains the crystallographic symmetry of the five-dimensional space
While several methods exist for the description of GB misorientation, we focus on the disorientation axis and angle, which describes misorientations in an irreducible space or fundamental zones (FZs)
Summary
The importance of the complete GB character, in particular the plane orientation, has been emphasized in several recent experimental and computational investigations. Even though recent experimental and computational advances facilitate the analysis of GBs in their full crystallographic detail, a consistent comparison of their properties and trends in distributions will be difficult without a standardized representation of GB plane orientation that naturally contains the crystallographic symmetry of the five-dimensional space. While the mathematical framework for GB plane orientation FZs has been published previously, the process for describing a given GB, or set of GBs, in the GB plane orientation FZ is included here to demonstrate the power of this technique to distinguish between GBs that might have similar crystallographic descriptions, but are very different boundaries Using this standardized representation, structure-property relationships of energy, excess volume per unit GB area, and temperature-dependent mobility are examined, all of which show a strong dependence on GB plane orientation. The work concludes with a motivation for the adoption of a standardized representation of GB plane orientations
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