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) |
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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 | |
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 |
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ISSN (Print) | 2367-1181 |
ISSN (Electronic) | 2367-1696 |
Conference
Conference | 153rd Annual Meeting and Exhibition of The Minerals, Metals and Materials Society, TMS 2024 |
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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)