About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Vacancy Engineering in Metals and Alloys
|
| Presentation Title |
Assessing Vacancy-Solute Clustering and Void Nucleation in Magnesium Alloys Via Transition Interface Sampling |
| Author(s) |
Michael L. Falk, Homero Reyes Pulido, Vicente Munizaga, Sreenivas Raguraman, Timothy P Weihs |
| On-Site Speaker (Planned) |
Michael L. Falk |
| Abstract Scope |
Solid-state precipitation is crucial for the design and manufacturing of advanced lightweight alloys. Intermetallic nanoprecipitates can be achieved via mechanical deformation processing of magnesium. We hypothesize that elevated concentrations of vacancies from deformation give rise to clusters and nanovoids that play a crucial role in the nucleation process. We deploy a transition interface sampling methodology to statistically sample transition pathways associated with void nucleation for different alloy systems. Our simulations indicate that high vacancy concentrations reduce thermodynamic barriers for the clustering and nanovoid nucleation in Mg-Al alloys but not in Mg-Y alloys. The emergence of vacancy-solute clusters as intermediate states in Mg-Al suggests that classical nucleation theory may be inadequate to describe void formation in alloys with high vacancy concentrations. Analysis of simulation data provides evidence that voids can influence the composition in their vicinity by attracting solute. This work is supported by the US NSF Grant No. DMR- 2320355. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Magnesium, Process Technology |