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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

Computational Thermodynamics and Kinetics

Presentation Title

First-Principles Explanation of External Magnetic Field Effects on Carbon Diffusion in bcc Iron

Author(s)

Luke J Wirth, Dallas R. Trinkle

On-Site Speaker (Planned)

Dallas R. Trinkle

Abstract Scope

External magnetic fields affect diffusion of carbon in bcc iron, but the underlying physical cause is not understood. Using DFT calculations with magnetic moments sampled from a Heisenberg model, we calculate diffusivities of carbon in iron at high temperatures and under field. Our model reproduces experimental suppression of diffusivity under field. We offer the physical explanation that magnetic disorder causes electrons in iron to be more free than in the ferromagnetic case, resulting in octahedral cages around carbon becoming more isotropic, lowering the activation barrier to diffusion.

Proceedings Inclusion?

Planned:

Keywords

Iron and Steel, Magnetic Materials, Computational Materials Science & Engineering

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