| About this Abstract |
| Meeting |
2024 TMS Annual Meeting & Exhibition
|
| Symposium
|
High Performance Steels
|
| Presentation Title |
Modeling Magneto-structural Interactions in Austenitic Steels Using First-principles Calculations |
| Author(s) |
Edwin Antillon, Colin Stewart, Noam Bernstein, Keith Knipling, Patrick Callahan |
| On-Site Speaker (Planned) |
Edwin Antillon |
| Abstract Scope |
A proper description of the paramagnetic state using first-principles methods is, though computationally challenging, essential for understanding magneto-structural interactions in Fe-based alloys. While paramagnetism is a finite temperature phenomenon, arising from dynamical fluctuation of local magnetic moments, we demonstrate how magnetic disorder and force relaxations can be described via a super-position static first-principles calculations using a supercell approach. Using a series of static calculations, we calculate point defects, planar defects, and elastic properties, that are crucial material characteristics influencing strength and phase stability of austenitic steel alloys. Our results are validated against experimental measurements of relevant alloys, where we demonstrate that accounting for thermal disorder in these systems significantly impacts the prediction of material properties. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Modeling and Simulation, Iron and Steel, Magnetic Materials |