About this Abstract |
Meeting |
2024 TMS Annual Meeting & Exhibition
|
Symposium
|
Computational Thermodynamics and Kinetics
|
Presentation Title |
Metastable Defect Phase Diagrams as a Road Map for Defect Design |
Author(s) |
Ali Tehranchi, Prince Mathews, Jing Yang, Mira Todorova, Tilmann Hickel, Joerg Neugebauer |
On-Site Speaker (Planned) |
Joerg Neugebauer |
Abstract Scope |
Recent experimental studies show the formation of secondary phases that cannot be explained by bulk phase diagrams. For example, for various alloys excess solutes well above the solubility limit the formation of planar defects is observed rather than the secondary bulk phases predicted by the phase diagram. This discovery opens up exciting possibilities to engineer material defect structures using chemical, rather than mechanical, driving forces. To realize such applications, it is essential to have computational tools that can predict whether defect formation is exothermic at a given chemical composition and temperature, as well as the type of defect phase that will form. In this talk, we will present a novel approach, called the metastable defect phase diagram (MDPD), that goes beyond conventional defect phase diagrams by incorporating the energetics of metastable and unstable bulk phases. Its predictive capabilities will be demonstrate using various planar defects in Mg and Fe-based alloys. |
Proceedings Inclusion? |
Planned: |
Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |