Efficient data reduction for time-of-flight neutron scattering experiments on single crystals

Andrei T Savici; Martyn A Gigg; Owen Arnold; Roman Tolchenov; Ross E Whitfield; Steven E Hahn; Wenduo Zhou; Igor A Zaliznyak

doi:10.1107/S1600576722009645

Efficient data reduction for time-of-flight neutron scattering experiments on single crystals

J Appl Crystallogr. 2022 Nov 4;55(Pt 6):1514-1527. doi: 10.1107/S1600576722009645. eCollection 2022 Dec 1.

Authors

Andrei T Savici¹, Martyn A Gigg^{2

3}, Owen Arnold^{2

3}, Roman Tolchenov^{2

3}, Ross E Whitfield^{1

4}, Steven E Hahn^{1

4}, Wenduo Zhou^{1

4}, Igor A Zaliznyak⁵

Affiliations

¹ Neutron Scattering Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA.
² ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot, UK.
³ Tessella Ltd, Abingdon, UK.
⁴ Computer Science and Mathematics Division, Oak Ridge National Laboratory, Oak Ridge, TN, USA.
⁵ Condensed Matter Physics and Materials Science Division, Brookhaven National Laboratory, Upton, NY, 11973, USA.

Abstract

Event-mode data collection presents remarkable new opportunities for time-of-flight neutron scattering studies of collective excitations, diffuse scattering from short-range atomic and magnetic structures, and neutron crystallography. In these experiments, large volumes of the reciprocal space are surveyed, often using different wavelengths and counting times. These data then have to be added together, with accurate propagation of the counting errors. This paper presents a statistically correct way of adding and histogramming the data for single-crystal time-of-flight neutron scattering measurements. In order to gain a broader community acceptance, particular attention is given to improving the efficiency of calculations.

Keywords: algorithms; single crystals; time-of-flight neutron scattering.

Grants and funding

This research used resources at the Spallation Neutron Source, a Department of Energy (DOE) Office of Science User Facility operated by the Oak Ridge National Laboratory. Work at Brookhaven National Laboratory was supported by the Office of Basic Energy Sciences (BES), Division of Materials Sciences and Engineering, US DOE, under contract DE-SC0012704.