Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method
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...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2023-02-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/9.0000606 |
| _version_ | 1811154868131332096 |
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| author | Jianxin Zhu Jian-Ping Wang |
| author_facet | Jianxin Zhu Jian-Ping Wang |
| author_sort | Jianxin Zhu |
| collection | DOAJ |
| description | 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. |
| first_indexed | 2024-04-10T04:24:24Z |
| format | Article |
| id | doaj.art-e5df7520d16e4952a66e0a22938faaf7 |
| institution | Directory Open Access Journal |
| issn | 2158-3226 |
| language | English |
| last_indexed | 2024-04-10T04:24:24Z |
| publishDate | 2023-02-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj.art-e5df7520d16e4952a66e0a22938faaf72023-03-10T17:26:21ZengAIP Publishing LLCAIP Advances2158-32262023-02-01132025234025234-610.1063/9.0000606Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics methodJianxin Zhu0Jian-Ping Wang1Department of Electrical and Computer Engineering, University of Minnesota Twin Cities, Minneapolis, Minnesota 55414, USADepartment of Electrical and Computer Engineering, University of Minnesota Twin Cities, Minneapolis, Minnesota 55414, USAα″-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.http://dx.doi.org/10.1063/9.0000606 |
| spellingShingle | Jianxin Zhu Jian-Ping Wang Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method AIP Advances |
| title | Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method |
| title_full | Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method |
| title_fullStr | Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method |
| title_full_unstemmed | Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method |
| title_short | Simulation of thermal decomposition of γ′-Fe4N using molecular dynamics method |
| title_sort | simulation of thermal decomposition of γ fe4n using molecular dynamics method |
| url | http://dx.doi.org/10.1063/9.0000606 |
| work_keys_str_mv | AT jianxinzhu simulationofthermaldecompositionofgfe4nusingmoleculardynamicsmethod AT jianpingwang simulationofthermaldecompositionofgfe4nusingmoleculardynamicsmethod |