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$High Pressure Single Crystal Diffraction at PX^2$

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On the resolution function for powder diffraction with area detectors.

Dmitry Chernyshov¹, Vadim Dyadkin¹, Hermann Emerich¹

¹Swiss-Norwegian Beamlines at the European Synchrotron Radiation Facility, 38000 Grenoble, France.

Acta Crystallographica. Section A, Foundations and Advances

|September 2, 2021

Summary

This summary is machine-generated.

A new physical model for instrumental broadening in powder diffraction using large 2D area detectors is proposed. This model replaces the Caglioti formula, improving accuracy in structural refinements for modern diffraction geometries.

Keywords:

2D detectors Caglioti formula instrumental resolution powder diffraction resolution function

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Area of Science:

Crystallography
Materials Science
Condensed Matter Physics

Background:

The resolution function in powder diffraction quantifies instrumental peak broadening.
The Caglioti formula is a common model for instrumental broadening, but its physical parameters are unclear for 2D area detectors.

Purpose of the Study:

To develop a new physical model for instrumental broadening tailored to powder diffraction with large 2D area detectors.
To provide a replacement for the Caglioti formula in Rietveld and profile refinements for this specific geometry.

Main Methods:

Development of a novel physical model for instrumental broadening.
Verification of the model using synchrotron powder diffraction data.
Testing the model with Pilatus2M and MAR345 detectors.

Main Results:

The proposed model accurately describes instrumental broadening for large 2D area detectors.
The link between model parameters and physical quantities is re-established for this geometry.
A new functional form is suggested to replace the Caglioti formula.

Conclusions:

The new physical model is essential for accurate structural refinements with modern 2D area detector powder diffraction data.
This work facilitates more precise analysis of crystallographic structures using advanced diffraction techniques.