PDFgetX2: a GUI-driven program to obtain the pair distribution function from X-ray powder diffraction data

X Qiu, JW Thompson, SJL Billinge - Journal of Applied …, 2004 - journals.iucr.org
X Qiu, JW Thompson, SJL Billinge
Journal of Applied Crystallography, 2004journals.iucr.org
The pair distribution function (PDF) reveals directly in real space the interatomic distances in
a material. Recent applications have proved the PDF technique to be a powerful local-
structure probe of nanostructured materials (Egami & Billinge, 2003; Billinge & Kanatzidis,
2004), in addition to its traditional use to study liquids and glasses (Furukawa, 1962; Wright,
1998). The experimental PDF is obtained by a sine Fourier transformation of the total-
scattering structure function S (Q), where Q is the magnitude of the scattering vector. To …
The pair distribution function (PDF) reveals directly in real space the interatomic distances in a material. Recent applications have proved the PDF technique to be a powerful local-structure probe of nanostructured materials (Egami & Billinge, 2003; Billinge & Kanatzidis, 2004), in addition to its traditional use to study liquids and glasses (Furukawa, 1962; Wright, 1998). The experimental PDF is obtained by a sine Fourier transformation of the total-scattering structure function S (Q), where Q is the magnitude of the scattering vector. To obtain S (Q) from raw scattering intensities, many corrections have to be made to account for various instrument and sample effects. Adding to this complexity, most existing X-ray data PDF analysis software is menu driven and not particularly user-friendly. Reproducing an earlier data analysis has been difficult because data processing parameters are usually kept in the notebook other than with the data. Cross-platform compatibility has also been an issue.
International Union of Crystallography
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