Published in

IOP Publishing, Journal of Physics: Conference Series, (549), p. 012008, 2014

DOI: 10.1088/1742-6596/549/1/012008

Links

Tools

Export citation

Search in Google Scholar

Application of XLENS® program to neutron diffraction data: Solving crystal structures with positive and negative scatterers

Journal article published in 2014 by J. Rius, C. Frontera ORCID, C. Miravitlles
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

Full text: Download

Red circle
Preprint: archiving forbidden
Red circle
Postprint: archiving forbidden
Green circle
Published version: archiving allowed
Data provided by SHERPA/RoMEO

Abstract

Direct methods based on the origin-free modulus sum function (S) were first adapted in 1994 to the processing of intensity data from density functions with positive and negative scatterers. Nevertheless, that implementation used phase relationships explicitly with the inherent limitation introduced by the time consuming manipulation of quartets. This limitation was removed with the introduction of the S-FFT algorithm (maximising S with only Fourier transforms) and its posterior adaptation S2-FFT for non-positive definite density functions. In the present work both algorithms are reformulated into a generalized one, thus simplifying their implementation in the XLENS® program. The resulting unified S-FFT algorithm is highly effective for crystal structures with at least one medium-heavy scatterer in the unit cell. We have successfully applied it on neutron diffraction data of compounds with negative Fermi lengths.