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Integration of neutron time‐of‐flight single‐crystal Bragg peaks in reciprocal space
Author(s) -
Schultz Arthur J.,
Jørgensen Mads Ry Vogel,
Wang Xiaoping,
Mikkelson Ruth L.,
Mikkelson Dennis J.,
Lynch Vickie E.,
Peterson Peter F.,
Green Mark L.,
Hoffmann Christina M.
Publication year - 2014
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/s1600576714006372
Subject(s) - reciprocal lattice , radius , neutron , ellipsoid , intensity (physics) , optics , physics , reciprocal , time delay and integration , detector , computational physics , nuclear physics , computer science , diffraction , linguistics , philosophy , computer security , astronomy
The intensity of single‐crystal Bragg peaks obtained by mapping neutron time‐of‐flight event data into reciprocal space and integrating in various ways is compared. These methods include spherical integration with a fixed radius, ellipsoid fitting and integration of the peak intensity, and one‐dimensional peak profile fitting. In comparison to intensities obtained by integrating in real detector histogram space, the data integrated in reciprocal space result in better agreement factors and more accurate atomic parameters. Furthermore, structure refinement using integrated intensities from one‐dimensional profile fitting is demonstrated to be more accurate than simple peak‐minus‐background integration.