| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Grain Boundaries and Interfaces: Metastability, Disorder, and Non-Equilibrium Behavior
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| Presentation Title |
The Role of Grain Boundary Metastability in Solute Segregation: Insights from Atomistic and Machine Learning Studies |
| Author(s) |
Fadi Abdeljawad, Yasir Mahmood, Enrique Martinez |
| On-Site Speaker (Planned) |
Fadi Abdeljawad |
| Abstract Scope |
Even minute amounts of elemental species at GBs greatly influence boundary dynamics. The challenge in describing the migration of doped GBs lies in the fact that GBs exhibit a plethora of possible atomic configurations, i.e., GB metastable states. While GB solute segregation is an area of active research, most studies assume equilibrium boundary structures; these are the lowest energy GB configurations. In this work, we investigate the role of GB metastability in solute segregation and boundary migration in a model Al-Mg system. Metastable structures for several [001] and [110] tilt GBs in Al are generated. Then, atomistic simulations are used to quantify the impact of boundary metastability and site dependency on Mg segregation. Gaussian process modeling is used to derive a predictive model relating the segregation energy to the local atomic environment, where GB metastability is treated as a source of variability. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Machine Learning, Computational Materials Science & Engineering, Thin Films and Interfaces |