About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Thermodynamics and Kinetics of Alloys
|
Presentation Title |
Density-based Phase-field Modelling of the Interplay between Grain Boundary Segregation Transition and Structure |
Author(s) |
Reza Darvishi Kamachali, Theophilus Wallis |
On-Site Speaker (Planned) |
Theophilus Wallis |
Abstract Scope |
Grain boundary (GB) chemical and structural variations can significantly influence materials performance. The former is generally ascribed to the structural gradient between the grain and GB. While GB segregation may be accompanied by chemical and structural variations, clear insights about the GB’s thermodynamic phase behavior upon coupling between its chemistry and structure is lacking. Using the CALPHAD integrated density-based phase field model, we study the co-evolution of GB’s structure and segregation in Fe-Mn alloys. We found that the GB segregation transition is amplified if its structure can respond to chemical variation. Additionally, the coupling between GB structural and segregation evolution was found to enable co-existence of the spinodally formed low- and high-Mn phases within the GB. In the light of atomistic simulations, we expand on investigating the correlation between the parameters that characterize the GB density map with GB properties. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Phase Transformations, Iron and Steel |