About this Abstract |
Meeting |
2021 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
First-principles Investigation of the Phase Structures and Stabilities in Mg-Zn Alloys |
Author(s) |
Du Cheng, Kang Wang, Bi-Cheng Zhou |
On-Site Speaker (Planned) |
Du Cheng |
Abstract Scope |
Mg-Zn alloys exhibit strong age-hardening effect and have become promising bases for lightweight structural materials with improved strength. However, the stoichiometries, atomic structures, phase stabilities and formation mechanisms of the various nanoscale structures and intermetallic compounds formed during the heat treatment in this system still remain unclear. Here we use a combined approach of first-principles calculations, cluster expansion and Monte Carlo simulation to investigate the atomic structures and thermodynamic stabilities of the experimentally reported compounds as well as orderings on the HCP lattice. The morphologies and formation mechanisms are further inferred from the strain analysis. In addition to the structure and stability of commonly observed compounds, the potential Guinier-Preston zones are identified from preferred HCP orderings and the relations among MgZn2 Laves phase, Mg4Zn7 and β_1^' precipitates are discussed in details. |
Proceedings Inclusion? |
Planned: |