Publication Type
Journal
Journal Name
Journal of Applied Crystallography
Publication Date
Page Numbers
915 to 925
Volume
47
Abstract
The intensity of single crystal Bragg peaks obtained by mapping neutron time-of-flight event data into reciprocal space and integrating in various ways are compared. These include spherical integration with a fixed radius, ellipsoid fitting and integrating 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 results 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.
