Absorption Correction for Reliable Pair Distribution Functions from Low Energy X‑ray Sources.

Area of Science:

• Materials Science
• Crystallography
• Computational Chemistry

Background:

• Powder X-ray diffraction (XRD) is crucial for materials characterization.
• Debye-Scherrer geometry is common in laboratory X-ray experiments.
• Accurate data processing, including absorption correction, is vital for reliable results.

Purpose of the Study:

• To develop and test a simple absorption correction model for powder XRD data.
• To improve the preprocessing step for obtaining pair distribution functions (PDFs) using tools like PDFgetX3.
• To provide a user-friendly software solution for absorption correction in laboratory X-ray experiments.

Main Methods:

• Exploration of various experimental and theoretical methods for estimating the linear absorption coefficient times radius (μR).
• Identification of optimal μR values for absorption correction based on capillary diameter and X-ray beam size.
• Development and testing of the diffpy.labpdfproc software package.

Main Results:

• Established operational ranges of μR that allow for a reasonable signal-to-noise ratio after correction.
• Demonstrated the effectiveness of the developed absorption correction model for Debye-Scherrer geometry.
• Validated the user-friendly nature and rapid calculation capabilities of diffpy.labpdfproc.

Conclusions:

• The developed absorption correction model is effective for laboratory powder XRD data.
• The diffpy.labpdfproc software facilitates efficient and accurate data processing.
• This work enhances the reliability of pair distribution functions derived from experimental XRD data.