Ab initio crystal structure determination using X-ray fluorescence holography for different noise levels: numerical simulation and analysis

X‐ray fluorescence holography (XFH) two‐dimensional angular scans with the fluorescing Cu atom of a Cu3Au single crystal for different noise levels have been calculated and the structure factors have been numerically restored, supporting the ab initio structure determination method first discussed b...

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Bibliographic Details
Published in:Acta crystallographica. Section A, Foundations of crystallography Foundations of crystallography, 2004-01, Vol.60 (1), p.82-88
Main Authors: Chukhovskii, F. N., Poliakov, A. M.
Format: Article
Language:English
Subjects:
X-ray fluorescence holography
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Summary:X‐ray fluorescence holography (XFH) two‐dimensional angular scans with the fluorescing Cu atom of a Cu3Au single crystal for different noise levels have been calculated and the structure factors have been numerically restored, supporting the ab initio structure determination method first discussed by Chukhovskii & Poliakov []. In the case of resultant XFH scans where noise levels are up to the regular signal values at each angular scan point, the elaborated method is found to work well. With the use of the linear regression algorithm code [Chukhovskii & Poliakov ], the restored structure factors show clearly not just good accuracy of the restoration code procedure but also the efficiency of the structure‐determination method that can utilize the XFH data even for high noise levels.
ISSN:0108-7673
1600-5724
DOI:10.1107/S0108767303025303