About this Abstract |
Meeting |
2022 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Strain and Chemical Interactions in the Early Stages of Precipitation of Multi-component Mg Alloys |
Author(s) |
Du Cheng, Kang Wang, Bi-Cheng Zhou |
On-Site Speaker (Planned) |
Du Cheng |
Abstract Scope |
It has been established that chemical and strain interactions dominate the energetics during nucleation of precipitates in solid-state matrix. However, the role of long-ranged strain energy is often overlooked in the first-principles modeling due to the requirement of very large supercells. Here we leveraged the mixed-space cluster expansion (MSCE), in which short and long-ranged interactions are modeled separately in real and reciprocal space, thus overcoming such limitation. In the current work, the coherency strain energy arising from the size-mismatch between alloy constituents is formulated for multi-component alloys, and MSCE approach for binary alloys is generalized to multi-component alloys with arbitrary lattices. The MSCE and Monte Carlo with strain contributions are applied to Mg-Zn-Ca alloys to analyze the structure, stability, and morphology of precipitates at ground state and elevated temperatures. The current work promises a first-principles tool to tune the strain and chemical interactions in multi-component alloys to optimize the precipitation |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Magnesium, Modeling and Simulation |