| About this Abstract |
| Meeting |
2023 TMS Annual Meeting & Exhibition
|
| Symposium
|
Materials Processing Fundamentals
|
| Presentation Title |
Carbon Diffusion in Bcc Fe Under Magnetic Fields From First Principles |
| Author(s) |
Luke Wirth, Ming Li, Richard Hennig, Dallas Trinkle |
| On-Site Speaker (Planned) |
Luke Wirth |
| Abstract Scope |
Heat treatment of steels in the presence of external magnetic fields, such as during induction-coupled thermomagnetic processing (ITMP), offers the potential for greater control over transformation kinetics than traditional techniques allow. Understanding the atomic-scale mechanisms that determine this behavior will better enable engineering applications to make use of this control, thereby yielding increases in energy efficiency. Within a density-functional theory (DFT) framework, we apply a Zeeman splitting energy to impose an external magnetic field on Fe-C supercells. Calculations of activation energy barriers to interstitial carbon transitions within these environments inform diffusivity models at various splitting energies. Field-dependent changes in the vicinity of the C atom, such as redistribution of the magnetic moments of neighboring Fe atoms, provide insight into how external magnetic fields affect diffusion. |
| Proceedings Inclusion? |
Planned: |
| Keywords |
Computational Materials Science & Engineering, Magnetic Materials, Modeling and Simulation |