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Meeting 2017 TMS Annual Meeting & Exhibition
Symposium Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
Presentation Title Graph Spectra and Grain Boundary Network Design
Author(s) Oliver K Johnson, Jarrod M Lund, Tyler Critchfield
On-Site Speaker (Planned) Oliver K Johnson
Abstract Scope Structural metrics to characterize grain boundary networks (GBNs) have included cluster sizes, Betti numbers, and triple junction fractions. However, all of these methods employ a binary taxonomy of GBs as either “special” or “general”. The grain boundary character distribution considers the entire spectrum of GB types, but does not encode any topological information. Microstructure design in the context of GBNs would be greatly facilitated by a structural metric capable of encoding both topological and crystallographic structure. We present a new approach for characterizing the structure of GBNs using spectral graph theory. This method is capable of handling a continuous spectrum of GB types and naturally indicates the important features of the microstructure that govern the effective response of the polycrystal. We illustrate the correlation between this spectral metric for GBN structure and the effective properties of model polycrystals and discuss the potential for designing GB networks with tailored properties.
Proceedings Inclusion? Definite: None Selected

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