| About this Abstract |
| Meeting |
2022 TMS Annual Meeting & Exhibition
|
| Symposium
|
Phase Transformations and Microstructural Evolution
|
| Presentation Title |
Kinetic Monte Carlo Simulations of Solute Clustering in Multicomponent Al Alloys |
| Author(s) |
Zhucong Xi, Louis Hector, Amit Misra, Liang Qi |
| On-Site Speaker (Planned) |
Zhucong Xi |
| Abstract Scope |
High-strength Al-Mg-Zn-based alloys have severe formability limitations due to fast precipitate kinetics at room temperature (natural aging). This is primarily a result of the nucleation and growth of solute clusters and Guinier-Preston (GP) zones. Here, solute clustering kinetics in multicomponent Al alloys is simulated with a newly developed kinetic Monte Carlo (kMC) simulation framework. First-principles calculations demonstrate that the Kinetic Ising Model, which assumes a linear relationship between vacancy migration barriers and vacancy migration driving forces, is inaccurate for Al-Mg-Zn-based alloys due to lattice distortion effects. A surrogate model is therefore constructed to accurately predict vacancy migration barriers. This model was implemented in a kMC simulation package to study solute clustering kinetics in Al-Mg-Zn-based alloys as a function of temperature, vacancy concentration, and chemical composition. Simulation results on solute cluster evolution are used to identify effective strategies to trap vacancies and hence slow natural aging. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Aluminum, Computational Materials Science & Engineering, Machine Learning |