Instrumental broadening and the radial pair distribution function with 2D detectors.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2024-09-01 Epub Date: 2024-07-15 DOI:10.1107/S2053273324006569

Dmitry Chernyshov, Kenneth P Marshall, Erlend Tiberg North, Chloe A Fuller, David S Wragg

引用次数: 0

Abstract

The atomic pair distribution function (PDF) is a real-space representation of the structure of a material. Experimental PDFs are obtained using a Fourier transform from total scattering data which may or may not have Bragg diffraction peaks. The determination of Bragg peak resolution in scattering data from the fundamental physical parameters of the diffractometer used is well established, but after the Fourier transform from reciprocal to direct space, these contributions are harder to identify. Starting from an existing definition of the resolution function of large-area detectors for X-ray diffraction, this approach is expanded into direct space. The effect of instrumental parameters on PDF peak resolution is developed mathematically, then studied with modelling and comparison with experimental PDFs of LaB₆ from measurements made in different-sized capillaries.

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二维探测器的仪器增宽和径向对分布函数。

原子对分布函数（PDF）是材料结构的实空间表示。实验 PDF 是通过对可能有或可能没有布拉格衍射峰的总散射数据进行傅立叶变换获得的。根据所用衍射仪的基本物理参数来确定散射数据中的布拉格峰分辨率是行之有效的方法，但在从倒数空间到直接空间的傅立叶变换之后，这些贡献就很难确定了。从 X 射线衍射大面积探测器分辨率函数的现有定义出发，这种方法被扩展到直接空间。仪器参数对 PDF 峰值分辨率的影响以数学方式进行了阐述，然后通过建模和与在不同尺寸毛细管中测量的 LaB6 实验 PDF 的比较进行了研究。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Acta Crystallographica Section A: Foundations and Advances CHEMISTRY, MULTIDISCIPLINARYCRYSTALLOGRAPH-CRYSTALLOGRAPHY

CiteScore

2.60

自引率

11.10%

发文量

419

期刊介绍： Acta Crystallographica Section A: Foundations and Advances publishes articles reporting advances in the theory and practice of all areas of crystallography in the broadest sense. As well as traditional crystallography, this includes nanocrystals, metacrystals, amorphous materials, quasicrystals, synchrotron and XFEL studies, coherent scattering, diffraction imaging, time-resolved studies and the structure of strain and defects in materials. The journal has two parts, a rapid-publication Advances section and the traditional Foundations section. Articles for the Advances section are of particularly high value and impact. They receive expedited treatment and may be highlighted by an accompanying scientific commentary article and a press release. Further details are given in the November 2013 Editorial. The central themes of the journal are, on the one hand, experimental and theoretical studies of the properties and arrangements of atoms, ions and molecules in condensed matter, periodic, quasiperiodic or amorphous, ideal or real, and, on the other, the theoretical and experimental aspects of the various methods to determine these properties and arrangements.