Journal
JOURNAL OF APPLIED CRYSTALLOGRAPHY
Volume 49, Issue -, Pages 497-506Publisher
INT UNION CRYSTALLOGRAPHY
DOI: 10.1107/S1600576716001369
Keywords
modulated diffuse scattering; local structure modeling; Lorentz and spectrum corrections; single-crystal time-of-flight neutron diffraction
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Funding
- Sinergia grant from the Swiss National Science Foundation (SNF) [CRSIKO_122706]
- University of Tennessee
- Oak Ridge National Laboratory
- Scientific User Facilities Division, Office of Basic Energy Sciences, US Department of Energy
- US Department of Energy [DE-AC05-00OR22725]
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
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Evidence is mounting that potentially exploitable properties of technologically and chemically interesting crystalline materials are often attributable to local structure effects, which can be observed as modulated diffuse scattering (mDS) next to Bragg diffraction (BD). BD forms a regular sparse grid of intense discrete points in reciprocal space. Traditionally, the intensity of each Bragg peak is extracted by integration of each individual reflection first, followed by application of the required corrections. In contrast, mDS is weak and covers expansive volumes of reciprocal space close to, or between, Bragg reflections. For a representative measurement of the diffuse scattering, multiple sample orientations are generally required, where many points in reciprocal space are measured multiple times and the resulting data are combined. The common post-integration data reduction method is not optimal with regard to counting statistics. A general and inclusive data processing method is needed. In this contribution, a comprehensive data analysis approach is introduced to correct and merge the full volume of scattering data in a single step, while correctly accounting for the statistical weight of the individual measurements. Development of this new approach required the exploration of a data treatment and correction protocol that includes the entire collected reciprocal space volume, using neutron time-of-flight or wavelength-resolved data collected at TOPAZ at the Spallation Neutron Source at Oak Ridge National Laboratory.
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