Journal Article

FZJ-2016-00297

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data

Jacobs, P. ; Houben, A.FZJ* ; Schweika, W.FZJ* ; Tchougréeff, A. L. ; Dronskowski, R. (Corresponding author)

2015
Munksgaard Copenhagen

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Please use a persistent id in citations: http://hdl.handle.net/2128/9679  doi:10.1107/S1600576715016520

Abstract: This paper introduces a two-dimensional extension of the well established Rietveld refinement method for modeling neutron time-of-flight powder diffraction data. The novel approach takes into account the variation of two parameters, diffraction angle 2[theta] and wavelength [lambda], to optimally adapt to the varying resolution function in diffraction experiments. By doing so, the refinement against angular- and wavelength-dispersive data gets rid of common data-reduction steps and also avoids the loss of high-resolution information typically introduced by integration. In a case study using a numerically simulated diffraction pattern of Rh0.81Fe3.19N taking into account the layout of the future POWTEX instrument, the profile function as parameterized in 2[theta] and [lambda] is extracted. As a proof-of-concept, the resulting instrument parameterization is then utilized to perform a typical refinement of the angular- and wavelength-dispersive diffraction pattern of CuNCN, yielding excellent residuals within feasible computational efforts. Another proof-of-concept is carried out by applying the same approach to a real neutron diffraction data set of CuNCN obtained from the POWGEN instrument at the Spallation Neutron Source in Oak Ridge. The paper highlights the general importance of the novel approach for data analysis at neutron time-of-flight diffractometers and its possible inclusion within existing Rietveld software packages.

Keyword(s): Instrument and Method Development (1st) ; Others (1st) ; Instrument and Method Development (2nd)

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Contributing Institute(s):

1. Streumethoden (JCNS-2)
2. Streumethoden (PGI-4)
3. JARA-FIT (JARA-FIT)
4. Projekt Europäische Spallationsquelle (international) (ESS)
5. JCNS-FRM-II (JCNS (München) ; Jülich Centre for Neutron Science JCNS (München) ; JCNS-FRM-II)

Research Program(s):

1. 144 - Controlling Collective States (POF3-144) (POF3-144)
2. 524 - Controlling Collective States (POF3-524) (POF3-524)
3. 6212 - Quantum Condensed Matter: Magnetism, Superconductivity (POF3-621) (POF3-621)
4. 6213 - Materials and Processes for Energy and Transport Technologies (POF3-621) (POF3-621)
5. 6G4 - Jülich Centre for Neutron Research (JCNS) (POF3-623) (POF3-623)

Experiment(s):

1. POWTEX: High-intensity time-of-flight diffractometer (SR5a)

Appears in the scientific report 2015

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Database coverage:
; ; ; Current Contents - Physical, Chemical and Earth Sciences ; IF < 5 ; JCR ; NCBI Molecular Biology Database ; Nationallizenz ; SCOPUS ; Science Citation Index ; Science Citation Index Expanded ; Thomson Reuters Master Journal List ; Web of Science Core Collection

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