About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Atomistic Simulation of Solute Segregation at Grain Boundary Disconnections |
| Author(s) |
Oyshee Chowdhury, Chongze Hu, Rémi Dingreville |
| On-Site Speaker (Planned) |
Oyshee Chowdhury |
| Abstract Scope |
Grain boundary (GB) disconnections critically influence the thermodynamic and kinetic behavior of nanocrystalline materials. While solute segregation at pristine boundaries has been extensively studied, segregation at faulted disconnections (FDs), particularly at elevated temperatures and non-dilute conditions, remains largely unexplored. In this talk, we will discuss our recent studies on atomistic simulations of segregation behavior of Ag solute in four Cu FDs with increasing disconnection spacing. Our results reveal that segregation behavior is governed by both disconnection geometry and thermodynamic conditions. Smaller FDs exhibit pronounced Ag clustering due to strong dislocation interactions, whereas larger FDs show diffuse and less intense segregation. Interestingly, at elevated temperatures, clustering in smaller FDs first intensifies and then transitions into a declustered state, which highlights a thermally driven clustering–declustering phenomenon. Understanding this transition unlocks key insights for designing thermally stable GB structures and paves the way for advanced strategies to optimize microstructural features. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, |