About this Abstract |
Meeting |
2023 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Discovery and Design of Materials
|
Presentation Title |
Modeling of Local Lattice Distortion Effects on Vacancy Migrations in Multicomponent FCC Alloys |
Author(s) |
Zhucong Xi, Louis G. Hector, Jr, Amit Misra, Liang Qi |
On-Site Speaker (Planned) |
Liang Qi |
Abstract Scope |
Accurate prediction of vacancy migration energy barriers in multi-component alloys is extremely challenging yet critical for the development of diffusional transformation kinetics needed to model alloy behavior in many technological applications. In these alloys, the local chemical environment along the migration pathway effectively generates local lattice distortion causing fluctuations in energy barriers during vacancy migration. In this paper, we studied vacancy migrations in face-centered cubic (FCC) Al-Mg-Zn-based ternary and quaternary alloys. A quartic function of the reaction coordinate is proposed to accurately describe the energy landscape of the minimum energy path (MEP) for each vacancy migration event. We also used the local lattice occupations as inputs to train surrogate models based on the cluster expansion method to predict the coefficients of the quartic function, which accurately and efficiently output the vacancy migration energy barriers for the kinetic Monte Carlo simulations of diffusional transformation in Al alloys. |
Proceedings Inclusion? |
Planned: |
Keywords |
Modeling and Simulation, Aluminum, Phase Transformations |