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Meeting 2023 TMS Annual Meeting & Exhibition
Symposium Materials Processing Fundamentals
Presentation Title Simulation of Fe Diffusion in Thermal Decomposition of γ’-Fe4N using Molecular Dynamics
Author(s) Jianxin Zhu, Jian-Ping Wang
On-Site Speaker (Planned) Jianxin Zhu
Abstract Scope α”-Fe16N2 is a promising environmentally friendly rare-earth-free permanent magnet with ultra-high saturation magnetization. Recent research demonstrated experimentally through thermally quenching treatment using γ'-phase Fe4N as precursor to synthesize α”-Fe16N2 in bulk formation. Here we investigated γ’-Fe4N thin film thermal decomposition process and potential localized phase-transition from fcc phase to bct phase using Molecular Dynamics (MD) simulation. As nitrogen concentration is higher in γ’-Fe4N (5.9 wt.%) than that in α’-Fe8N or α’’-Fe16N2 (3 wt.%), increase of Fe may occur during thermal treatment to form possible low-Nitrogen bct-FeN solid solution. A localized “Fe-rich” grain boundary lattice defect model is constructed accordingly, and we studied Fe diffusion to neighboring lattice cells to increase local fe concentration with temperature effect. Modified Embedded Atom Method potential is applied. Atom displacement analysis and energy minimization are performed in simulated quenching. LAMMPS XRD method is used to detect new material phases.
Proceedings Inclusion? Planned:
Keywords Modeling and Simulation,


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