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

Authors :
Jianxin Zhu
Jian-Ping Wang
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.

Subjects

Subjects :
Physics
QC1-999

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