| About this Abstract |
| Meeting |
MS&T22: Materials Science & Technology
|
| Symposium
|
Grain Boundaries, Interfaces, and Surfaces: Fundamental Structure-Property-Performance Relationships
|
| Presentation Title |
Atomistic and Gaussian Process Modeling of Solute Segregation in Metastable Grain Boundaries |
| Author(s) |
Yasir Mahmood, Maher Alghalayini, Enrique Martinez, Christiaan Paredis, Fadi Abdeljawad |
| On-Site Speaker (Planned) |
Yasir Mahmood |
| Abstract Scope |
The interaction of solutes with grain boundaries (GBs) influences many interfacial phenomena. While GB solute segregation has been the subject of active research, most work focuses on ground-state, i.e., lowest energy, GB structures. However, in a polycrystal, GBs can access other metastable states. Solute segregation in metastable GBs has not been examined systematically. Herein, using atomistic simulations, we generate metastable structures for a series of [001] and [110] symmetric tilt GBs in a model Al-Mg system and quantify Mg segregation to these boundaries. Our results show large variations in the Voronoi volume distribution due to GB metastability, which influences the segregation energy. The atomistic data is used to train a Gaussian Process machine learning model, which provides a probabilistic description of the segregation energy in terms of the local atomic environment. Our treatment extends existing models by accounting for variability introduced by GB metastability. |