Study of γ′-F4N Annealing Process Through Molecular Dynamics Modeling

Jianxin Zhu; Guannan Guo; Jian Ping Wang

doi:10.1007/978-3-030-92381-5_11

Study of γ′-F₄N Annealing Process Through Molecular Dynamics Modeling

Jianxin Zhu, Guannan Guo, Jian Ping Wang

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

2 Scopus citations

Abstract

γ′-Fe₄N thin film is considered as a potential precursor to synthesize α″-Fe₁₆N₂, which is a promising high saturation magnetization permanent magnetic material that could be attained from the decomposition of the high nitrogen content iron nitride at appropriate temperature. High temperature thermal annealing process of γ′’-Fe₄N material is studied using Molecular Dynamics (MD) modeling method. With Modified-Embedded-Atom-Method (MEAM) interatomic potential of Fe–N and bond forming/breaking MD simulation, the number of Nitrogen bonds formed is found to be insignificant. Results suggest the formation of N₂ bonds requires high temperature and existing of lattice imperfections, i.e. where neighboring N atoms could be placed close to N-N bond length distance.

Original language	English (US)
Title of host publication	TMS 2022 151st Annual Meeting and Exhibition Supplemental Proceedings
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	109-117
Number of pages	9
ISBN (Print)	9783030923808
DOIs	https://doi.org/10.1007/978-3-030-92381-5_11
State	Published - 2022
Event	151st Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2022 - Anaheim, United States Duration: Feb 27 2022 → Mar 3 2022

Publication series

Name	Minerals, Metals and Materials Series
ISSN (Print)	2367-1181
ISSN (Electronic)	2367-1696

Conference

Conference	151st Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2022
Country/Territory	United States
City	Anaheim
Period	2/27/22 → 3/3/22

Bibliographical note

Publisher Copyright:
© 2022, The Minerals, Metals & Materials Society.

Keywords

FeN
Iron nitride
Molecular dynamics modeling
Rare-earth-free magnet
γ′-FN

Publisher link

10.1007/978-3-030-92381-5_11

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Cite this

Study of γ′-F₄N Annealing Process Through Molecular Dynamics Modeling. / Zhu, Jianxin; Guo, Guannan; Wang, Jian Ping.
TMS 2022 151st Annual Meeting and Exhibition Supplemental Proceedings. Springer Science and Business Media Deutschland GmbH, 2022. p. 109-117 (Minerals, Metals and Materials Series).

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

Zhu, J, Guo, G & Wang, JP 2022, Study of γ′-F₄N Annealing Process Through Molecular Dynamics Modeling. in TMS 2022 151st Annual Meeting and Exhibition Supplemental Proceedings. Minerals, Metals and Materials Series, Springer Science and Business Media Deutschland GmbH, pp. 109-117, 151st Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2022, Anaheim, United States, 2/27/22. https://doi.org/10.1007/978-3-030-92381-5_11

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title = "Study of γ′-F4N Annealing Process Through Molecular Dynamics Modeling",

abstract = "γ′-Fe4N thin film is considered as a potential precursor to synthesize α″-Fe16N2, which is a promising high saturation magnetization permanent magnetic material that could be attained from the decomposition of the high nitrogen content iron nitride at appropriate temperature. High temperature thermal annealing process of γ′{\textquoteright}-Fe4N material is studied using Molecular Dynamics (MD) modeling method. With Modified-Embedded-Atom-Method (MEAM) interatomic potential of Fe–N and bond forming/breaking MD simulation, the number of Nitrogen bonds formed is found to be insignificant. Results suggest the formation of N2 bonds requires high temperature and existing of lattice imperfections, i.e. where neighboring N atoms could be placed close to N-N bond length distance.",

keywords = "FeN, Iron nitride, Molecular dynamics modeling, Rare-earth-free magnet, γ′-FN",

author = "Jianxin Zhu and Guannan Guo and Wang, {Jian Ping}",

note = "Publisher Copyright: {\textcopyright} 2022, The Minerals, Metals & Materials Society.; 151st Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2022 ; Conference date: 27-02-2022 Through 03-03-2022",

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N2 - γ′-Fe4N thin film is considered as a potential precursor to synthesize α″-Fe16N2, which is a promising high saturation magnetization permanent magnetic material that could be attained from the decomposition of the high nitrogen content iron nitride at appropriate temperature. High temperature thermal annealing process of γ′’-Fe4N material is studied using Molecular Dynamics (MD) modeling method. With Modified-Embedded-Atom-Method (MEAM) interatomic potential of Fe–N and bond forming/breaking MD simulation, the number of Nitrogen bonds formed is found to be insignificant. Results suggest the formation of N2 bonds requires high temperature and existing of lattice imperfections, i.e. where neighboring N atoms could be placed close to N-N bond length distance.

AB - γ′-Fe4N thin film is considered as a potential precursor to synthesize α″-Fe16N2, which is a promising high saturation magnetization permanent magnetic material that could be attained from the decomposition of the high nitrogen content iron nitride at appropriate temperature. High temperature thermal annealing process of γ′’-Fe4N material is studied using Molecular Dynamics (MD) modeling method. With Modified-Embedded-Atom-Method (MEAM) interatomic potential of Fe–N and bond forming/breaking MD simulation, the number of Nitrogen bonds formed is found to be insignificant. Results suggest the formation of N2 bonds requires high temperature and existing of lattice imperfections, i.e. where neighboring N atoms could be placed close to N-N bond length distance.

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