Virtual XRD Method in Molecular Dynamics Simulation and a Case Study for Fe16N2 and Fe8N Thin Films

Jianxin Zhu; Jian Ping Wang

doi:10.1007/978-3-031-50349-8_145

Virtual XRD Method in Molecular Dynamics Simulation and a Case Study for Fe16N2 and Fe8N Thin Films

Jianxin Zhu, Jian Ping Wang

Electrical and Computer Engineering

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

Abstract

X-ray diffractionX-ray diffraction (XRD) (XRD) is one of the central experimental metrology tools in materialsMaterialscharacterizationCharacterization. Molecular dynamics (MDMolecular dynamics (MD)) modeling engine, such as LAMMPSLarge-scale atomic/molecular massively parallel simulator (LAMMPS), provides a powerful computation function to help analyze atomic samples in simulation with a virtual XRD method. The implemented virtual XRD computation is a particularly effective atomic analysis tool in MDMolecular dynamics (MD) study. However, the current version of virtual XRD pattern is calculated as powder diffraction nature even if the atomic sample is highly textured or single crystal. In this research, we developed methods to enable XRDX-ray diffraction (XRD) analysis on crystal structuresStructure such as the highly textured α′-Fe8N and αʺ-Fe16N2Fe16N2materialMaterials system. We showed the verified crystalline textureTexture can be generated, and the refined diffraction patterns with textureTexture correction can be used to analyze the chemical ordering and composition.

Original language	English (US)
Title of host publication	TMS 2024 153rd Annual Meeting and Exhibition Supplemental Proceedings
Publisher	Springer Science and Business Media Deutschland GmbH
Pages	1693-1704
Number of pages	12
ISBN (Print)	9783031503481
DOIs	https://doi.org/10.1007/978-3-031-50349-8_145
State	Published - 2024
Event	153rd Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2024 - Orlando, United States Duration: Mar 3 2024 → Mar 7 2024

Publication series

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

Conference

Conference	153rd Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2024
Country/Territory	United States
City	Orlando
Period	3/3/24 → 3/7/24

Bibliographical note

Publisher Copyright:
© The Minerals, Metals & Materials Society 2024.

Keywords

Fe16N2
GSASII
Iron nitride
LAMMPS
Molecular dynamics simulation
Rare-earth-free permanent magnet
Rietveld refinement
X-ray diffraction (XRD)

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10.1007/978-3-031-50349-8_145

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Virtual XRD Method in Molecular Dynamics Simulation and a Case Study for Fe16N2 and Fe8N Thin Films. / Zhu, Jianxin; Wang, Jian Ping.
TMS 2024 153rd Annual Meeting and Exhibition Supplemental Proceedings. Springer Science and Business Media Deutschland GmbH, 2024. p. 1693-1704 (Minerals, Metals and Materials Series).

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

Zhu, J & Wang, JP 2024, Virtual XRD Method in Molecular Dynamics Simulation and a Case Study for Fe16N2 and Fe8N Thin Films. in TMS 2024 153rd Annual Meeting and Exhibition Supplemental Proceedings. Minerals, Metals and Materials Series, Springer Science and Business Media Deutschland GmbH, pp. 1693-1704, 153rd Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2024, Orlando, United States, 3/3/24. https://doi.org/10.1007/978-3-031-50349-8_145

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keywords = "Fe16N2, GSASII, Iron nitride, LAMMPS, Molecular dynamics simulation, Rare-earth-free permanent magnet, Rietveld refinement, X-ray diffraction (XRD)",

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AB - X-ray diffractionX-ray diffraction (XRD) (XRD) is one of the central experimental metrology tools in materialsMaterialscharacterizationCharacterization. Molecular dynamics (MDMolecular dynamics (MD)) modeling engine, such as LAMMPSLarge-scale atomic/molecular massively parallel simulator (LAMMPS), provides a powerful computation function to help analyze atomic samples in simulation with a virtual XRD method. The implemented virtual XRD computation is a particularly effective atomic analysis tool in MDMolecular dynamics (MD) study. However, the current version of virtual XRD pattern is calculated as powder diffraction nature even if the atomic sample is highly textured or single crystal. In this research, we developed methods to enable XRDX-ray diffraction (XRD) analysis on crystal structuresStructure such as the highly textured α′-Fe8N and αʺ-Fe16N2Fe16N2materialMaterials system. We showed the verified crystalline textureTexture can be generated, and the refined diffraction patterns with textureTexture correction can be used to analyze the chemical ordering and composition.

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Virtual XRD Method in Molecular Dynamics Simulation and a Case Study for Fe16N2 and Fe8N Thin Films

Abstract

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Bibliographical note

Keywords

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