About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
High throughput atomic explorations of grain boundary structures |
| Author(s) |
Lucas M. Hale |
| On-Site Speaker (Planned) |
Lucas M. Hale |
| Abstract Scope |
Atomistic calculations have long been used to explore the atomic nature of grain boundary structures. However, most such investigations tend to limit the structure relaxations to in-plane shifts and static-only relaxations. Recently, the Grand Canonical Interface Predictor (GRIP) method was introduced to better explore relaxed grain boundary structures by performing MD relaxations at various temperatures and by randomly deleting and shifting boundary atoms. Here, the GRIP algorithm is integrated into the iprPy computational framework allowing for high throughput investigations iterating over relaxation settings, orientations and interatomic potentials. Calculation results are automatically added to a database allowing for easy querying and automated analysis. To verify the methodology, 29 different fcc <100> symmetric tilt grain boundaries were investigated with 2,500 relaxations each. The resulting grain boundary structures reveal multiple mechanisms for vacancy/interstitial accommodation. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Mechanical Properties, Modeling and Simulation |