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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


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