| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Using Bernal Hole Analysis to Understand the Experimentally Observed Grain Boundaries of Aluminum |
| Author(s) |
Elizabeth Heon, Matthew Chisholm, Gerd Duscher |
| On-Site Speaker (Planned) |
Elizabeth Heon |
| Abstract Scope |
Grain boundaries (GBs) are important for mechanical properties; however, there is no general theory predicting grain boundary structure-property relationships. In aluminum, most experimentally observed grain boundaries deviate significantly from ideal high symmetry structures; however commonly used GB structure models are limited to these structures. In this work, an interstitial polyhedral model is used to separate GB structures into bulk and non-bulk (defect) polyhedra. DFT is used to simulate all grain boundary structures which have been experimentally observed in Al with atomic resolution, ensuring simulation matches experiment. It has been found that only two defect polyhedra are necessary to describe all experimentally observed boundaries. The code developed for this work is readily extensible to segregation and to other systems. We propose that defect polyhedra determine grain boundary properties, and that the random boundaries of Al are made of the same polyhedra as CSL boundaries, albeit without strict enforcement of periodicity. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Aluminum, Computational Materials Science & Engineering, Thin Films and Interfaces |