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2017 ; 50
(Pt 3
): 866-875
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Instrumental resolution as a function of scattering angle and wavelength as
exemplified for the POWGEN instrument
#MMPMID28656041
Jacobs P
; Houben A
; Schweika W
; Tchougréeff AL
; Dronskowski R
J Appl Crystallogr
2017[Jun]; 50
(Pt 3
): 866-875
PMID28656041
show ga
The method of angular- and wavelength-dispersive (e.g. two-dimensional) Rietveld
refinement is a new and emerging tool for the analysis of neutron diffraction
data measured at time-of-flight instruments with large area detectors. Following
the approach for one-dimensional refinements (using either scattering angle or
time of flight), the first step at each beam time cycle is the calibration of the
instrument including the determination of instrumental contributions to the peak
shape variation to be expected for diffraction patterns measured by the users.
The aim of this work is to provide the users with calibration files and - for the
later Rietveld refinement of the measured data - with an instrumental resolution
file (IRF). This article will elaborate on the necessary steps to generate such
an IRF for the angular- and wavelength-dispersive case, exemplified for the
POWGEN instrument. A dataset measured on a standard diamond sample is used to
extract the profile function in the two-dimensional case. It is found that the
variation of reflection width with 2? and ? can be expressed by the standard
equation used for evaluating the instrumental resolution, which yields a
substantially more fundamental approach to the parameterization of the
instrumental contribution to the peak shape. Geometrical considerations of the
POWGEN instrument and sample effects lead to values for ??, ?t and ?L that yield
a very good match to the extracted FWHM values. In a final step the refinement
results are compared with the one-dimensional, i.e. diffraction-focused, case.