About this Abstract |
| Meeting |
2027 TMS Annual Meeting & Exhibition
|
| Symposium
|
Chemistry and Physics of Interfaces
|
| Presentation Title |
Spanning Composition Space with Thermodynamically Self-Consistent Phase-and-Defect Diagrams |
| Author(s) |
Thomas P. Matson, Christopher A. Schuh |
| On-Site Speaker (Planned) |
Thomas P. Matson |
| Abstract Scope |
Defect states have begun to reach an equal thermodynamic footing as traditional phases via the construction of phase-and-defect diagrams, which seek to present information about defect states as a function of structure, chemistry, and temperature, alongside traditional bulk equilibria. These diagrams may include thermodynamically stable defect states, which replace traditional bulk phase equilibria, or metastable defect states which are key candidates to produce practically stable defect-engineered alloys. However, these approaches are often limited by the accuracy of their input data; in the case of spectral polycrystalline modeling, there exists no phase-and-defect diagram which spans the full composition range and includes multiple defect states and phases. This talk presents methods to produce thermodynamically consistent phase-and-defect diagrams which bridge composition space, in a manner which is compatible with existing CALPHAD methodologies. Additionally, we present an example phase-and-defect diagram which includes both metastable and stable defect states and discuss their physical implications. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Computational Materials Science & Engineering, Phase Transformations |