About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Vacancy Engineering in Metals and Alloys
|
| Presentation Title |
Multiscale Modeling of Vacancy Trapping and Clustering Kinetics in Multicomponent Alloys |
| Author(s) |
Zhucong Xi, Louis G. Hector, Amit Misra, Liang Qi |
| On-Site Speaker (Planned) |
Liang Qi |
| Abstract Scope |
This talk presents a multiscale computational study on vacancy-mediated solute clustering in Al–Mg–Zn-based alloys, emphasizing how engineered vacancy behaviors impact precipitation kinetics during quenching and aging. Using kinetic Monte Carlo simulations informed by first-principles-trained surrogate models, we identify a two-stage vacancy trapping mechanism: rapid clustering between 600–400 K, followed by vacancy immobilization below 400 K. These simulations reproduce solute cluster features observed experimentally after quenching. To quantify the interactions between vacancies and growing clusters, we integrate an absorbing Markov chain model and mesoscale cluster dynamics. This framework reveals a size-dependent vacancy binding regime and its transition to a saturation stage, enabling prediction of residual mobile vacancies and their influence on long-term aging. Our findings highlight how vacancy-cluster interactions—governed by local chemistry and cooling history—can be tuned to control clustering kinetics, offering new pathways for vacancy engineering in age-hardenable alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Phase Transformations, Aluminum |