| About this Abstract |
| Meeting |
2025 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Metastable Defect Phase Diagrams as a Roadmap for Defect and Materials Design |
| Author(s) |
Joerg Neugebauer, Ali Tehranchi, Prince Matthews, TIlmann Hickel |
| 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, excess solutes well above the solubility limit have been observed to form planar defects rather than the secondary bulk phases predicted by their corresponding phase diagram. This discovery opens up exciting possibilities for designing material defect structures using chemical rather than mechanical driving forces. However, to realize such applications, it is essential to have computational tools that allow us to predict whether defect formation is exothermic, 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), which goes beyond conventional defect phase diagrams by incorporating the energetics of metastable and unstable bulk phases. To illustrate the predictive capabilities of this approach, we have applied it to various planar defects in Mg and Fe-based alloys. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Phase Transformations, Modeling and Simulation |