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Benchmarking 3D-ΔPDF analysis using in-house X-ray sources.
Karl O R Juul1, Kristoffer A H Støckler1, Bo B Iversen1
1Center for Integrated Materials Research, Department of Chemistry and iNANO, Aarhus University, Aarhus, DK-8000, Denmark.
Summary
Modern in-house X-ray sources can analyze diffuse scattering and three-dimensional difference pair-distribution function (3D-ΔPDF) data, yielding conclusions similar to synchrotron data. However, subtle details may be obscured, requiring additional analysis for in-house datasets.
Area of Science:
- Crystallography and Materials Science
- X-ray Diffraction Analysis
- Condensed Matter Physics
Background:
- Advances in detector technology have improved in-house X-ray diffractometer data quality.
- Previous studies compared in-house and synchrotron data for electron density details using multipole models.
- Synchrotron sources offer higher resolution for subtle electron density features in organic crystals.
Purpose of the Study:
- To benchmark the quality of weak diffuse scattering and 3D-ΔPDF analysis using in-house X-ray sources against synchrotron data.
- To evaluate the applicability of 3D-ΔPDF analysis for in-house X-ray sources on selected material systems.
- To provide a general description of the 3D-ΔPDF analysis pipeline.
Main Methods:
- Comparison of X-ray diffraction data quality from in-house sources and synchrotron radiation.
- Application and analysis of three-dimensional difference pair-distribution function (3D-ΔPDF) on Cu1.95Se, Nb1-xCoSb, and InTe.
- Detailed analysis of correlated disorder and structural features from both in-house and synchrotron datasets.
Main Results:
- In-house 3D-ΔPDF analysis successfully determined the 2D superstructure in Cu1.95Se, comparable to synchrotron data, though requiring additional modeling arguments.
- Vacancy ordering and lattice relaxation effects in Nb1-xCoSb were observable and assignable using in-house 3D-ΔPDF.
- For InTe, some diffuse scattering features were visible with in-house data, but obscured details prevented full correlated disorder modeling due to weaker signal and higher temperature.
Conclusions:
- Many conclusions from synchrotron data analysis are achievable with in-house X-ray sources for diffuse scattering and 3D-ΔPDF.
- In-house data may require additional assumptions or postulates to fully interpret results, especially for complex disorder.
- Subtle crystallographic details can be less interpretable in in-house data due to lower signal-to-noise ratios and limited scattering vector range.
