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Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method
- Source :
- AIP Advances, Vol 13, Iss 2, Pp 025234-025234-6 (2023)
- Publication Year :
- 2023
- Publisher :
- AIP Publishing LLC, 2023.
-
Abstract
- 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.
Details
- Language :
- English
- ISSN :
- 21583226
- Volume :
- 13
- Issue :
- 2
- Database :
- Directory of Open Access Journals
- Journal :
- AIP Advances
- Publication Type :
- Academic Journal
- Accession number :
- edsdoj.5df7520d16e4952a66e0a22938faaf7
- Document Type :
- article
- Full Text :
- https://doi.org/10.1063/9.0000606