About this Abstract |
Meeting |
2025 TMS Annual Meeting & Exhibition
|
Symposium
|
Chemistry and Physics of Interfaces
|
Presentation Title |
Solute Segregation in Grain Boundaries of NiCoCr: An Atomistic Study |
Author(s) |
Sarah Paguaga, Mashroor Nitol, Ian Chesser, Enrique Martinez Saez, Saryu Fensin |
On-Site Speaker (Planned) |
Sarah Paguaga |
Abstract Scope |
This study explores the effects of solute segregation on grain boundary (GB) structure and properties as a function of GB misorientation in a NiCoCr medium entropy alloy (MEA) via molecular dynamics and Monte Carlo simulations. The results demonstrate complex trends in the grain boundary energy when adding 30% of either Co, Cr, or both elements, highlighting the complex relationship between alloying elements and grain boundary properties. Individually, Co or Cr atoms segregate along the grain boundaries (GBs) and reduce the overall grain boundary energy. However, the co-segregation of Co and Cr atoms along the GBs increases the total GB energy. Additionally, this work also explores the role of GB structure on solute segregation. The results show that solute segregation changes as a function of GB local structure, which eventually alters the stress-strain relationship. Furthermore, grain boundary structures were subject to Frenkel pair loading to analyze local chemistry-dependent irradiation damage responses. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Other |