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PDFgetX2 : a GUI‐driven program to obtain the pair distribution function from X‐ray powder diffraction data
Author(s) -
Qiu Xiangyun,
Thompson Jeroen W.,
Billinge Simon J. L.
Publication year - 2004
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s0021889804011744
Subject(s) - powder diffraction , pair distribution function , diffraction , x ray crystallography , x ray , function (biology) , distribution (mathematics) , distribution function , crystallography , materials science , physics , optics , chemistry , mathematics , mathematical analysis , thermodynamics , biology , evolutionary biology , quantum mechanics
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 dif®cult because data processing parameters are usually kept in the notebook other than with the data. Cross-platform compatibility has also been an issue.