| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Hume-Rothery Symposium on Thermodynamics of Microstructure Stability and Evolution
|
| Presentation Title |
First-principles calculations of the Mg-Al phase diagram under hydrostratic pressure |
| Author(s) |
Sha Liu, Wei Shao, Zhijie Wang, Jun Hu, Javier Llorca |
| On-Site Speaker (Planned) |
Javier Llorca |
| Abstract Scope |
Precipitation strengthening in Mg-Al alloys is hindered by the limited solubility of Al in Mg. In this work, the Mg-Al phase diagrams at 0 and 4 GPa of hydrostratic compression were constructed by first-principles calculations. The enthalpy and internal energy of configurations was obtained by density functional theory. Cluster expansions were fitted to account for the relationship between internal energy and atomic occupation while the PV term was only sensitive to alloy concentration. Monte Carlo simulations were performed to obtain the Gibbs free energy of solid phases while that of liquid were obtained from CALPHAD. The entire phase diagrams under 0 GPa and 4 GPa were constructed, and the increment in solid solubility due to the hydrostratic pressure was ascertained. Finally, a solid solution heat treatment was performed under hydrostatic pressure, followed by precipitation experiments to ascertain the precipitate structure and volume fraction. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Magnesium, |