About this Abstract |
| Meeting |
2026 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Defect phase diagrams for interfaces: Fundamentals, applications, and challenges |
| Author(s) |
Ali Tehranchi, Prince Mathews, Marvin Poul, Tilmann Hickel, Joerg Neugebauer |
| On-Site Speaker (Planned) |
Joerg Neugebauer |
| Abstract Scope |
Thermodynamic bulk phase diagrams have long served as foundational tools for materials design, guiding the rational selection and optimization of materials based on their composition and environmental conditions. However, these diagrams fail to account for the defect states, i.e., the complex structural and chemical configurations that can arise, e.g., at grain boundaries or interfaces, and that dramatically change the thermodynamic and mechanical properties of materials. To fully realize the potential of defect engineering, defect phase diagrams are needed to identify the type of defect phase that will form under specific conditions (temperature, chemical composition, etc.) and whether defect formation is endothermic or exothermic. The presentation will give a brief overview of recent methodological advances in computing defect phase diagrams and provide use cases for materials design using defect phase diagrams, including experimental realizations. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Modeling and Simulation, |