About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Computational Thermodynamics and Kinetics
|
| Presentation Title |
Exploring Chemical Trends Across Planar Defects in Mg |
| Author(s) |
Prince Mathews, Siyuan Zhang, Christina Scheu, Rebecca Janisch, Joerg Neugebauer, Tilmann Hickel |
| On-Site Speaker (Planned) |
Prince Mathews |
| Abstract Scope |
Defect Phase Diagrams (DPDs) are a powerful framework for the knowledge-driven design of materials unifying the consideration of defects and bulk thermodynamics. This entails a systematic consideration of the structural and chemical complexities around defects to evaluate thermodynamic stability of defect phases. In this work, ab-initio methods and automated workflows are employed to construct the Mg-Ga DPD for Σ7 grain boundaries. The predicted defect phase transformations show good agreement with transmission electron microscopy experiments. The relative stability of the defect phases is investigated by extending the methodology to other planar defects in Mg. Furthermore, the insights from a new sub-lattice model that accounts for entropic contributions incorporating site column coverages around defects are discussed. A moment expansion is performed on the solute distribution calculated from this model, which facilitates the integration of defect phases into the CALPHAD methodology. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, Magnesium |