About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
The role of vacancy-solute binding in nano-void nucleation and solute clustering in magnesium alloys |
| Author(s) |
Homero Reyes Reyes Pulido, Michael Falk |
| On-Site Speaker (Planned) |
Homero Reyes Reyes Pulido |
| Abstract Scope |
Vacancy engineering could offer the ability to tune an alloy microstructure by controlling diffusion-driven processes. Building upon previous work from our group that has shown how nano-voids nucleated in vacancy-supersaturated systems can act as nucleation sites for solute atoms, potentially leading to subsequent intermetallic precipitation, we modeled the vacancy-to-void nucleation process via replica exchange transition interface sampling. The nucleation process is studied using a measure of local atomic density as a progression parameter to determine the vacancy clustering state. Three binary magnesium-rich alloys are compared to pure magnesium to show the importance of the solute-vacancy binding affinity in the vacancy nucleation process. Furthermore, the results allow us to look for any signs of solute clustering at different stages of the void formation process and test the hypothesis that positive vacancy-solute binding is a key factor in predicting solute clustering. This work is supported by the NSF under Grant No. DMR-2320355. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Phase Transformations |