This title appears in the Scientific Report :
2015
Please use the identifier:
http://dx.doi.org/10.1107/S1600576715016520 in citations.
Please use the identifier: http://hdl.handle.net/2128/9679 in citations.
A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data
A Rietveld refinement method for angular- and wavelength-dispersive neutron time-of-flight powder diffraction data
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 ad...
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Personal Name(s): | Jacobs, Philipp |
---|---|
Houben, Andreas / Schweika, Werner / Tchougréeff, Andrei L. / Dronskowski, Richard (Corresponding author) | |
Contributing Institute: |
Streumethoden; JCNS-2 JCNS-FRM-II; JCNS-FRM-II Projekt Europäische Spallationsquelle (international); ESS JARA-FIT; JARA-FIT Streumethoden; PGI-4 |
Published in: | Journal of applied crystallography, 48 (2015) 6, S. 1627 - 1636 |
Imprint: |
Copenhagen
Munksgaard
2015
|
DOI: |
10.1107/S1600576715016520 |
PubMed ID: |
26664340 |
Document Type: |
Journal Article |
Research Program: |
Jülich Centre for Neutron Research (JCNS) Materials and Processes for Energy and Transport Technologies Quantum Condensed Matter: Magnetism, Superconductivity Controlling Collective States Controlling Collective States |
Subject (ZB): | |
Link: |
Restricted Restricted |
Publikationsportal JuSER |
Please use the identifier: http://hdl.handle.net/2128/9679 in citations.
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. |