Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method

Jianxin Zhu, Jian Ping Wang

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α″-Fe16N2 is a promising environmentally friendly rare-earth-free permanent magnet material with ultra-high saturation magnetization. Recent research has demonstrated experimentally through a thermally quenching treatment using γ′ phase Fe4N as a precursor to synthesize α″-Fe16N2 in bulk format. In this research using Molecular Dynamics (MD) simulation, we investigated the γ′-Fe4N phase thermal decomposition process and the potential phase transition from face center cubic (fcc)-phase to body center tetragonal (bct)-phase. As nitrogen concentration is higher in γ′-Fe4N (5.9 wt. %) than that in α′-Fe8N or α″-Fe16N2 (3 wt. %), Nitrogen bond formation through atom diffusion is studied with a "Nitrogen-rich"grain boundary (GB) model to find out whether lower-Nitrogen content bct Fe-N solid solution can be formed. Modified Embedded Atom Method (MEAM) interatomic potential of Fe-N system is applied. Post-processing including Nitrogen bond mapping/tracking is also performed for the thermostat-controlled heating and quenching simulation process. We also applied virtual XRD computation to characterize the material crystallographic texture before and after the thermal treatment.

Original languageEnglish (US)
Article number025234
JournalAIP Advances
Issue number2
StatePublished - Feb 1 2023

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