Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for singlecrystal timeofflight neutron diffraction
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 postintegration 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. Lastly, development of this new approach required the exploration of a data treatment and correction protocol that includes the entire collected reciprocal spacemore »
 Authors:

^{[1]};
^{[2]};
^{[2]};
^{[2]};
^{[2]}
 Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Publication Date:
 Grant/Contract Number:
 AC0500OR22725; AC0205CH11231
 Type:
 Accepted Manuscript
 Journal Name:
 Journal of Applied Crystallography (Online)
 Additional Journal Information:
 Journal Name: Journal of Applied Crystallography (Online); Journal Volume: 49; Journal Issue: 2; Journal ID: ISSN 16005767
 Publisher:
 International Union of Crystallography
 Research Org:
 Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
 Sponsoring Org:
 USDOE Office of Science (SC)
 Country of Publication:
 United States
 Language:
 English
 Subject:
 46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND TECHNOLOGY; modulated diffuse scattering; local structure modeling; Lorentz and spectrum corrections; singlecrystal timeofflight neutron diffraction
 OSTI Identifier:
 1245350
MichelsClark, Tara M., Savici, Andrei T., Lynch, Vickie E., Wang, Xiaoping, and Hoffmann, Christina M.. Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for singlecrystal timeofflight neutron diffraction. United States: N. p.,
Web. doi:10.1107/S1600576716001369.
MichelsClark, Tara M., Savici, Andrei T., Lynch, Vickie E., Wang, Xiaoping, & Hoffmann, Christina M.. Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for singlecrystal timeofflight neutron diffraction. United States. doi:10.1107/S1600576716001369.
MichelsClark, Tara M., Savici, Andrei T., Lynch, Vickie E., Wang, Xiaoping, and Hoffmann, Christina M.. 2016.
"Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for singlecrystal timeofflight neutron diffraction". United States.
doi:10.1107/S1600576716001369. https://www.osti.gov/servlets/purl/1245350.
@article{osti_1245350,
title = {Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for singlecrystal timeofflight neutron diffraction},
author = {MichelsClark, Tara M. and Savici, Andrei T. and Lynch, Vickie E. and Wang, Xiaoping and Hoffmann, Christina M.},
abstractNote = {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 postintegration 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. Lastly, 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 timeofflight or wavelengthresolved data collected at TOPAZ at the Spallation Neutron Source at Oak Ridge National Laboratory.},
doi = {10.1107/S1600576716001369},
journal = {Journal of Applied Crystallography (Online)},
number = 2,
volume = 49,
place = {United States},
year = {2016},
month = {3}
}