| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
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| Symposium
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Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
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| Presentation Title |
Spanning the 5D Space of Grain Boundaries: A Comprehensive Database of Computed Aluminum Grain Boundary Structures and Their Interface Energy |
| Author(s) |
Braxton Owens, Lydia Serafin, Derek Hensley, Jay Spendlove, Gus Hart, Eric R. Homer |
| On-Site Speaker (Planned) |
Braxton Owens |
| Abstract Scope |
The space of possible grain boundary structures is vast, with 5 macroscopic, crystallographic degrees of freedom that define the character of a grain boundary. While numerous datasets of grain boundaries have examined this space, none has systematically examined the full range of possibilities. We present a computed dataset of more than 5000 unique aluminum grain boundaries in the 5D crystallographic space. Our sampling includes a range of possible microscopic, atomic configurations for each unique 5D crystallographic structure, which we refer to as metastable grain boundary structures. In all, the number of metastable structures associated with all the unique grain boundaries is over 36 million. We will present an overview of the methods used to generate this dataset, an initial examination of the raw data, as well as methods and insights gained in machine learning of grain boundary energy structure-property relationships and relationships between metastable structures for each unique grain boundary. |
| Proceedings Inclusion? |
Planned: |