|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization: From 2D to Bulk Materials
||Atomistic Modeling of Structure-Property Relationships in Grain Boundaries
||Mark Tschopp, Shawn Coleman, Jenn Synowczynski-Dunn, Kiran Solanki, David McDowell
|On-Site Speaker (Planned)
Grain boundary (GB) engineering and GB segregation engineering are emerging as techniques for tailoring the GB character distribution and solutes, respectively, to improve properties of polycrystals. The research objective herein is to develop generalized approaches for generating GBs, characterizing their structure, and linking this to properties. The present talk will discuss these techniques as applied to large datasets of GBs in metals and ceramics in an effort to understand grain boundary structure-property relationships, such as the interaction between point defects/solutes/impurities and the GB structure (microscale) and character (macroscale). Additional efforts are focused in quantifying the GB structure-property datasets using simple informatics approaches/analytical models for reducing the dimensionality of atomistic information and identifying important physical/structure parameters. Such studies provide insight into how microscale and macroscale GB structure influences interfacial properties, ultimately leading to a better understanding of how to tailor polycrystalline microstructures for increased performance.
||Planned: A print-only volume