Acta Crystallographica Section A

Foundations of Crystallography

Volume 59, Part 2 (March 2003)

research papers

Acta Cryst. (2003). A59, 109-116 [ doi:10.1107/S0108767302022274 ]

X-ray fluorescence holography: a novel treatment for crystal structure determination

F. N. Chukhovskii and A. M. Poliakov

Abstract: It is shown that it is possible to use a linear regression algorithm direct method to solve crystal structures from X-ray fluorescence holography (XFH) data. It is found that, in contrast to conventional X-ray structure determination methods, which do not always work unambiguously, the sustainable method utilizing the XFH data generally provides the unique phase-retrieval structure solution and is able, in many cases, to replace the above for determining both the absolute values (moduli) and phases of structure factors. The XFH $({\theta, \varphi })$ scan with a fluorescing Cu atom from a spherical cluster of a Cu₃Au single crystal, at an energy of 10 keV for the incident unpolarized plane-wave X-radiation, is numerically simulated to test the performance of the method in finding a unique solution for the structure factors involved in the restoration procedure using the linear regression algorithm.

Keywords: fluorescence; holography; direct methods.