PDF Plugin

Contribution to analysis of amorphous material

• Calculation of structure function S(Q) and pair distribution function (PDF)
• Overlay calculated atomic distances from crystal structure on PDF data
• PDF calculation from multiple data measured by different energies of X-ray
• Reasonable S(Q) and PDF profiles by ripple correction
• Exporting PDF profile to PDFgui and RMCProfile software

Calculation of RDF and PDF

The PDF plugin can calculate RDF (radial distribution function) and PDF (pair distribution function) with Fourier transform of S(Q) (Structure factor).

In order to obtain S(Q), the scattering intensity of only a sample is extracted from a measured X-ray diffraction pattern, with consideration for the absorption of the sample and its container (cell), and then the Compton scattering correction is performed to the extracted intensity.

Correction using the short-range area of PDF (Ripple Correction)

In a PDF obtained by Fourier transform of S(Q), peaks may appear at a distance shorter than the closest interatomic distance. The PDF plugin features S(Q) correction which rationally removes unnatural peaks from a PDF, taking into account the closest interatomic distance and the shorter distance peaks. This allows users to examine atomic arrangement in amorphous materials by comparing the interatomic distance based on crystal structures with the PDF, without worrying about unnatural peaks.