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

IF 6.1 3区 材料科学 Q1 Biochemistry, Genetics and Molecular Biology Journal of Applied Crystallography Pub Date : 2022-12-01 DOI:10.1107/S1600576722009645
Andrei T Savici, Martyn A Gigg, Owen Arnold, Roman Tolchenov, Ross E Whitfield, Steven E Hahn, Wenduo Zhou, Igor A Zaliznyak
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引用次数: 1

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.

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单晶飞行时间中子散射实验的有效数据简化。
事件模式数据收集为集体激发的飞行时间中子散射研究、短程原子和磁性结构的漫射散射以及中子晶体学提供了显著的新机会。在这些实验中,测量大量的互易空间,通常使用不同的波长和计数时间。然后必须将这些数据加在一起,精确地传播计数误差。本文提出了一种统计上正确的对单晶飞行时间中子散射测量数据进行相加和直方图化的方法。为了获得更广泛的社区接受,特别注意提高计算效率。
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来源期刊
CiteScore
10.00
自引率
3.30%
发文量
178
审稿时长
4.7 months
期刊介绍: Many research topics in condensed matter research, materials science and the life sciences make use of crystallographic methods to study crystalline and non-crystalline matter with neutrons, X-rays and electrons. Articles published in the Journal of Applied Crystallography focus on these methods and their use in identifying structural and diffusion-controlled phase transformations, structure-property relationships, structural changes of defects, interfaces and surfaces, etc. Developments of instrumentation and crystallographic apparatus, theory and interpretation, numerical analysis and other related subjects are also covered. The journal is the primary place where crystallographic computer program information is published.
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