| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Integration between Modeling and Experiments for Crystalline Metals: From Atomistic to Macroscopic Scales IV
|
| Presentation Title |
Examination of Computed Aluminum Grain Boundary Structures and Interface Energies that Span the 5D Space of Crystallographic Character |
| Author(s) |
Eric R. Homer, Gus L W Hart, Braxton Owens, Derek Hensley, Jay Spendlove, Lydia Serafin |
| On-Site Speaker (Planned) |
Eric R. Homer |
| 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. |