About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Grain boundary interstitial segregation in substitutional binary alloys |
| Author(s) |
Zuoyong Zhang, Chuang Deng |
| On-Site Speaker (Planned) |
Zuoyong Zhang |
| Abstract Scope |
Solute segregation at grain boundaries (GBs) significantly influences the properties of metallic materials. While most previous studies focus on substitutional segregation, the potential for solute atoms to occupy interstitial sites at GBs in substitutional alloys remains underexplored. Using hybrid molecular dynamics (MD)/Monte Carlo (MC) simulations, we systematically investigated solute segregation in several Al-based binary alloys. Our findings revealed that solute atoms preferentially segregated to hollow spaces of the kite-like structures within Al coincidence-site lattice GBs, confirming interstitial segregation. This phenomenon can also trigger unexpected GB disconnections and structural transitions. Then, we developed a robust method to identify these interstitial sites in pristine GBs, which showed consistent distributions with MD/MC results. Furthermore, this method enabled the calculation of interstitial segregation energies, enhancing GB segregation prediction accuracy in nanocrystalline metals. These insights advance our understanding of solute behavior and inform the design of next-generation alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |