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Meeting

2026 TMS Annual Meeting & Exhibition

Symposium

AI/ML/Data Informatics for Materials Discovery: Bridging Experiment, Theory, and Modeling

Presentation Title

Spin-lattice Dynamics Study of Grain Boundary and Phase Interface Migration in Pure Iron

Author(s)

Hala Ben Messaoud, Doyl Dickel, Christopher Barrett

On-Site Speaker (Planned)

Hala Ben Messaoud

Abstract Scope

This work investigates grain boundary and phase interface migration in pure iron using a recently developed machine-learned spin-lattice dynamics interatomic potential (Nitol et al.). The study focuses on two cases: (i) a single crystalline phase to evaluate the effect of magnetic disorder on grain boundary energy and mobility, and (ii) coexisting face-centered cubic (FCC) and body-centered cubic (BCC) phases to explore the dynamics between magnetism and interfacial structural transformations. Simulations are performed using the spin -lattice dynamics implementation in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code (Tranchida et al.) . By explicitly coupling spin and lattice degrees of freedom, the crucial interaction between magnetism, lattice distortion, and interface properties can be captured. Magnetic interactions are seen to affect interface migration depending on temperature and interface characteristics. This approach offers new insight into microstructure evolution in magnetic materials.

Proceedings Inclusion?

Planned:

Keywords

Computational Materials Science & Engineering, Magnetic Materials, Modeling and Simulation

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