Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction
Abstract
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,more »
- Authors:
-
- 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:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1245350
- Grant/Contract Number:
- AC05-00OR22725; AC02-05CH11231
- Resource 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 1600-5767
- Publisher:
- International Union of Crystallography
- 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; single-crystal time-of-flight neutron diffraction
Citation Formats
Michels-Clark, 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 single-crystal time-of-flight neutron diffraction. United States: N. p., 2016.
Web. doi:10.1107/S1600576716001369.
Michels-Clark, 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 single-crystal time-of-flight neutron diffraction. United States. https://doi.org/10.1107/S1600576716001369
Michels-Clark, Tara M., Savici, Andrei T., Lynch, Vickie E., Wang, Xiaoping, and Hoffmann, Christina M. Tue .
"Expanding Lorentz and spectrum corrections to large volumes of reciprocal space for single-crystal time-of-flight neutron diffraction". United States. https://doi.org/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 single-crystal time-of-flight neutron diffraction},
author = {Michels-Clark, 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 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.},
doi = {10.1107/S1600576716001369},
journal = {Journal of Applied Crystallography (Online)},
number = 2,
volume = 49,
place = {United States},
year = {Tue Mar 01 00:00:00 EST 2016},
month = {Tue Mar 01 00:00:00 EST 2016}
}
Web of Science
Works referenced in this record:
Stacking disorder: the hexagonal polymorph of tris(bicyclo[2.1.1]hexeno)benzene and related examples
journal, January 2005
- Bürgi, Hans-Beat; Hostettler, Marc; Birkedal, Henrik
- Zeitschrift für Kristallographie, Vol. 220, Issue 12/2005
Hexagonal Sodium Yttrium Fluoride Based Green and Blue Emitting Upconversion Phosphors
journal, April 2004
- Krämer, Karl W.; Biner, Daniel; Frei, Gabriela
- Chemistry of Materials, Vol. 16, Issue 7
Mantid—Data analysis and visualization package for neutron scattering and SR experiments
journal, November 2014
- Arnold, O.; Bilheux, J. C.; Borreguero, J. M.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 764
Crystal Structure of Hexagonal Sodium Neodymium Fluoride and Related Compounds
journal, June 1965
- Burns, John H.
- Inorganic Chemistry, Vol. 4, Issue 6
Software for interpreting diffuse neutron and X-ray scattering data
journal, August 2010
- Chodkiewicz, Michal; Bürgi, Hans-Beat; Weber, Thomas
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 66, Issue a1
Integration of neutron time-of-flight single-crystal Bragg peaks in reciprocal space
journal, May 2014
- Schultz, Arthur J.; Jørgensen, Mads Ry Vogel; Wang, Xiaoping
- Journal of Applied Crystallography, Vol. 47, Issue 3
A short history of SHELX
journal, December 2007
- Sheldrick, George M.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122
CrystalPlan : an experiment-planning tool for crystallography
journal, March 2011
- Zikovsky, Janik; Peterson, Peter F.; Wang, Xiaoping P.
- Journal of Applied Crystallography, Vol. 44, Issue 2
The use of vanadium as a scattering standard for pulsed source neutron spectrometers
journal, April 1984
- Mayers, J.
- Nuclear Instruments and Methods in Physics Research, Vol. 221, Issue 3
The analysis of liquid structure data from time-of-flight neutron diffractometry
journal, June 1989
- Howe, M. A.; McGreevy, R. L.; Howells, W. S.
- Journal of Physics: Condensed Matter, Vol. 1, Issue 22
Design and performance of a large area neutron sensitive anger camera
journal, September 2015
- Riedel, R. A.; Donahue, C.; Visscher, T.
- Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, Vol. 794
Single-crystal neutron diffuse scattering and Monte Carlo study of the relaxor ferroelectric PbZn 1/3 Nb 2/3 O 3 (PZN)
journal, July 2005
- Welberry, T. R.; Gutmann, M. J.; Woo, Hyungje
- Journal of Applied Crystallography, Vol. 38, Issue 4
Scientific Review: New Software for Neutron Scattering Data Visualization
journal, July 2004
- Worlton, T.; Chatterjee, A.; Hammonds, J.
- Neutron News, Vol. 15, Issue 3
Upconversion and Anti-Stokes Processes with f and d Ions in Solids
journal, January 2004
- Auzel, François
- Chemical Reviews, Vol. 104, Issue 1
Relations between integrated intensities in crystal diffraction methods for X-rays and neutrons
journal, May 1975
- Buras, B.; Gerward, L.
- Acta Crystallographica Section A, Vol. 31, Issue 3
Visible light emission upon near-infrared excitation in a transparent solution of nanocrystalline β-NaGdF4: Yb3+, Er3+
journal, May 2005
- Aebischer, Annina; Heer, Stephan; Biner, Daniel
- Chemical Physics Letters, Vol. 407, Issue 1-3
Breakdown of Crystallographic Site Symmetry in Lanthanide-Doped NaYF 4 Crystals
journal, December 2012
- Tu, Datao; Liu, Yongsheng; Zhu, Haomiao
- Angewandte Chemie International Edition, Vol. 52, Issue 4
Upconverting Nanoparticles
journal, May 2011
- Haase, Markus; Schäfer, Helmut
- Angewandte Chemie International Edition, Vol. 50, Issue 26
Local structural disorder and its influence on the average global structure and polar properties in Na Bi TiO
journal, December 2013
- Rao, Badari Narayana; Datta, Ranjan; Chandrashekaran, S. Selva
- Physical Review B, Vol. 88, Issue 22
Structural and Spectroscopic Characterization of Active Sites in a Family of Light-Emitting Sodium Lanthanide Tetrafluorides
journal, April 2006
- Aebischer, Annina; Hostettler, Marc; Hauser, Jürg
- Angewandte Chemie International Edition, Vol. 45, Issue 17
Determination and refinement of disordered crystal structures using evolutionary algorithms in combination with Monte Carlo methods
journal, October 2002
- Weber, Thomas; Bürgi, Hans-Beat
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 58, Issue 6
The interpretation and analysis of diffuse scattering using Monte Carlo simulation methods
journal, December 2007
- Welberry, T. R.; Goossens, D. J.
- Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1
Upconversion and anti-Stokes Processes with f and d Ions in Solids
journal, April 2004
- Auzel, Francois
- ChemInform, Vol. 35, Issue 16
Hexagonal Sodium Yttrium Fluoride Based Green and Blue Emitting Upconversion Phosphors.
journal, June 2004
- Kraemer, Karl W.; Biner, Daniel; Frei, Gabriela
- ChemInform, Vol. 35, Issue 26
Stacking disorder: the hexagonal polymorph of tris(bicyclo[2.1.1]hexeno)benzene and related examples
text, January 2005
- Bürgi, Hans-Beat; Hostettler, Marc; Birkedal, Henrik
- De Gruyter Oldenbourg
Breakdown of Crystallographic Site Symmetry in Lanthanide-Doped NaYF 4 Crystals
journal, December 2012
- Tu, Datao; Liu, Yongsheng; Zhu, Haomiao
- Angewandte Chemie, Vol. 125, Issue 4
Scientific Review: New Software for Neutron Scattering Data Visualization
journal, July 2004
- Worlton, T. G.; Chatterjee, A.; Hammonds, J. P.
- Neutron News, Vol. 15, Issue 3
Works referencing / citing this record:
Real-Time Observation of Order-Disorder Transformation of Organic Cations Induced Phase Transition and Anomalous Photoluminescence in Hybrid Perovskites
journal, April 2018
- Yang, Bin; Ming, Wenmei; Du, Mao-Hua
- Advanced Materials, Vol. 30, Issue 22
Continuous excitations of the triangular-lattice quantum spin liquid YbMgGaO4
journal, December 2016
- Paddison, Joseph A. M.; Daum, Marcus; Dun, Zhiling
- Nature Physics, Vol. 13, Issue 2
The relation of local order to material properties in relaxor ferroelectrics
journal, June 2018
- Krogstad, M. J.; Gehring, P. M.; Rosenkranz, S.
- Nature Materials, Vol. 17, Issue 8
A suite-level review of the neutron single-crystal diffraction instruments at Oak Ridge National Laboratory
journal, September 2018
- Coates, L.; Cao, H. B.; Chakoumakos, B. C.
- Review of Scientific Instruments, Vol. 89, Issue 9
WAND 2 —A versatile wide angle neutron powder/single crystal diffractometer
journal, September 2018
- Frontzek, M. D.; Whitfield, R.; Andrews, K. M.
- Review of Scientific Instruments, Vol. 89, Issue 9
Probing orientation information using 3-dimensional reciprocal space volume analysis
journal, January 2019
- Fancher, C. M.; Hoffmann, C. M.; Frontzek, M. D.
- Review of Scientific Instruments, Vol. 90, Issue 1
The magnetic order of a manganese vanadate system with two-dimensional striped triangular lattice
journal, October 2018
- Garlea, V. Ovidiu; McGuire, Michael A.; Sanjeewa, Liurukara D.
- AIP Advances, Vol. 8, Issue 10
Exotic Magnetic Field-Induced Spin-Superstructures in a Mixed Honeycomb-Triangular Lattice System
journal, February 2019
- Garlea, V. Ovidiu; Sanjeewa, Liurukara D.; McGuire, Michael A.
- Physical Review X, Vol. 9, Issue 1
Continuous excitations of the triangular-lattice quantum spin liquid YbMgGaO4
text, January 2016
- Paddison, J. A. M.; Daum, M.; Dun, Z. L.
- arXiv
Exotic magnetic field-induced spin-superstructures in a mixed honeycomb triangular lattice system
text, January 2018
- Garlea, V. Ovidiu; Sanjeewa, Liurukara D.; McGuire, Michael A.
- arXiv
The magnetic order of a manganese vanadate system with two-dimensional striped triangular lattice
text, January 2018
- Garlea, V. O.; McGuire, M. A.; Sanjeewa, L. D.
- arXiv