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Updated: Jun 12, 2025
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Methods of Ex Situ and In Situ Investigations of Structural Transformations: The Case of Crystallization of Metallic Glasses
Published on: June 7, 2018
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Determining magnetic structures in GSAS-II using the Bilbao Crystallographic Server tool k-SUBGROUPSMAG
Robert B Von Dreele1, Luis Elcoro2
1Advanced Photon Source, Argonne National Laboratory, 9700 South Cass Avenue, Lemont, IL 60439-4814, USA.
Summary
This study introduces a new tool within GSAS-II for identifying magnetic structures. It simplifies selecting and refining magnetic models using integrated analysis and Rietveld refinement tools.
Area of Science:
- Crystallography
- Materials Science
- Solid State Physics
Background:
- Determining magnetic structures is crucial for understanding materials.
- Identifying commensurate magnetic subgroups can be computationally intensive.
- Existing tools may lack integrated analysis and refinement capabilities.
Purpose of the Study:
- To describe an embedded tool for generating commensurate magnetic subgroups.
- To facilitate the selection and refinement of magnetic structure models.
- To integrate subgroup analysis with Rietveld refinement within GSAS-II.
Main Methods:
- Embedding the k-SUBGROUPSMAG tool from the Bilbao Crystallographic Server into GSAS-II.
- Generating a comprehensive list of all possible commensurate magnetic subgroups for a parent magnetic grey group.
- Utilizing integrated analysis and Rietveld refinement tools within GSAS-II.
Main Results:
- Successful integration of k-SUBGROUPSMAG within GSAS-II.
- Facilitation of the selection and refinement of commensurate magnetic structure models.
- Provision of the chosen magnetic space group in standard Belov-Neronova-Smirnova forms.
Conclusions:
- The integrated tool streamlines the process of magnetic structure determination.
- GSAS-II now offers a comprehensive platform for magnetic structure analysis and refinement.
- This advancement aids researchers in accurately modeling magnetic materials.
