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A full‐pattern fitting algorithm for energy‐dispersive X‐ray diffraction
Author(s) -
Dong YuHui,
Liu Jing,
Li YanChun,
Li XiaoDong
Publication year - 2003
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/s0021889803012597
Subject(s) - diffraction , energy (signal processing) , spectral line , x ray crystallography , function (biology) , optics , physics , computational physics , algorithm , materials science , mathematics , quantum mechanics , evolutionary biology , biology
A full‐pattern fitting algorithm for energy‐dispersive X‐ray diffraction is proposed, especially for high‐pressure X‐ray diffraction studies. The algorithm takes into account the errors in measuring the energy and the diffraction angle. A lognormal function is introduced to represent the background. All the peaks that are detectable in the diffraction spectra, including fluorescence and diffraction peaks, are considered together. Because all the data points in the spectra are used, the accuracy of the cell parameters obtained by this method is very high. This is very helpful in the analysis of the equation of state and the identification of new phases under high pressure.