| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Defect and Phase Transformation Pathway Engineering for Desired Microstructures
|
| Presentation Title |
Interfacial Segregation and Segregation-induced Transitions in a Polycrystalline Grain Boundary Network |
| Author(s) |
Pulkit Garg, Zhiliang Pang, Vladyslav Turlo, Timothy J. Rupert |
| On-Site Speaker (Planned) |
Pulkit Garg |
| Abstract Scope |
Interfacial segregation can stabilize grain structures and even lead to interfacial complexion transitions. Atomistic simulations offer the highest resolution for characterizing grain boundary segregation, but most segregation studies are limited to bicrystal geometries. In this talk, we investigate the correlations between physical and chemical character of grain boundaries and subsequent structural transitions in polycrystalline Cu-rich alloys using hybrid atomistic Monte Carlo/molecular dynamics simulations. Physical parameters like excess free volume and atomic energy correlate strongly with solute content at grain boundaries in nanocrystalline Cu-Zr at a moderate temperature of 900 K, where segregation occurs but no complexion transitions are obvious. At a higher temperature state of 1050 K, a significant number of boundaries (~45%) are observed to transition to amorphous complexions with varying thickness. Overall, this work highlights that interfacial segregation is much more complex in a polycrystalline network than in a bicrystal system, with large variations in interfacial behavior observed. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Nanotechnology, Modeling and Simulation |