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@ARTICLE{Jacobs:280529,
      author       = {Jacobs, Philipp and Houben, Andreas and Schweika, Werner
                      and Tchougréeff, Andrei L. and Dronskowski, Richard},
      title        = {{A} {R}ietveld refinement method for angular- and
                      wavelength-dispersive neutron time-of-flight powder
                      diffraction data},
      journal      = {Journal of applied crystallography},
      volume       = {48},
      number       = {6},
      issn         = {1600-5767},
      address      = {Copenhagen},
      publisher    = {Munksgaard},
      reportid     = {FZJ-2016-00297},
      pages        = {1627 - 1636},
      year         = {2015},
      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.},
      cin          = {JCNS-2 / PGI-4 / JARA-FIT / ESS / JCNS (München) ; Jülich
                      Centre for Neutron Science JCNS (München) ; JCNS-FRM-II},
      ddc          = {540},
      cid          = {I:(DE-Juel1)JCNS-2-20110106 / I:(DE-Juel1)PGI-4-20110106 /
                      $I:(DE-82)080009_20140620$ / I:(DE-Juel1)VDB361 /
                      I:(DE-Juel1)JCNS-FRM-II-20110218},
      pnm          = {144 - Controlling Collective States (POF3-144) / 524 -
                      Controlling Collective States (POF3-524) / 6212 - Quantum
                      Condensed Matter: Magnetism, Superconductivity (POF3-621) /
                      6213 - Materials and Processes for Energy and Transport
                      Technologies (POF3-621) / 6G4 - Jülich Centre for Neutron
                      Research (JCNS) (POF3-623)},
      pid          = {G:(DE-HGF)POF3-144 / G:(DE-HGF)POF3-524 /
                      G:(DE-HGF)POF3-6212 / G:(DE-HGF)POF3-6213 /
                      G:(DE-HGF)POF3-6G4},
      experiment   = {EXP:(DE-MLZ)POWTEX-20140101},
      typ          = {PUB:(DE-HGF)16},
      UT           = {WOS:000365774800005},
      pubmed       = {pmid:26664340},
      doi          = {10.1107/S1600576715016520},
      url          = {https://juser.fz-juelich.de/record/280529},
}