| About this Abstract |
| Meeting |
2021 TMS Annual Meeting & Exhibition
|
| Symposium
|
Defect and Phase Transformation Pathway Engineering for Desired Microstructures
|
| Presentation Title |
Kinetic Monte Carlo Simulations of Solute Clustering in Multicomponent Al Alloys |
| Author(s) |
Mingfei Zhang, Zhucong Xi, Louis G. Hector Jr., Chaoming Yang, Liang Qi |
| On-Site Speaker (Planned) |
Liang Qi |
| Abstract Scope |
High-strength multicomponent aluminum (Al) alloys have significant formability limitations due to fast precipitate kinetics at room temperature (natural aging) associated with the nucleation and growth of solute clusters and Guinier-Preston (GP) zones. Slowing the natural aging is crucial to expand the time window between alloy manufacturing and mechanical forming of these Al alloys at room temperature. Intending to understand and slow the precipitate kinetics, we developed a kinetic Monte Carlo (kMC) simulation framework to study the nucleation and growth of solute clusters in multicomponent Al alloys. Our kMC method includes an artificial neural network (ANN) model trained by many (>1000) first-principles DFT calculations to predict vacancy migration barriers in Al-Mg-Zn alloys accurately. This ANN has demonstrated that the widely used linear relations between the thermodynamic driving forces and the migration barriers are inaccurate for Al-Mg-Zn alloys. This discovery will have a profound impact on studies of multicomponent alloy kinetics. |
| Proceedings Inclusion? |
Planned: |