Simulation of reciprocal-space mapping using a new analytical solution of kinematical X-ray diffraction in a crystal.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2025-01-01 DOI:10.1107/S2053273324011422

Vasily Punegov

引用次数: 0

Abstract

In the kinematical approximation, new analytical solutions are obtained that describe the diffraction of a restricted X-ray beam from a thin crystal. Calculation of the angular distribution of reflected X-ray beams within the framework of the developed approach significantly reduces the computational cost compared with numerical methods. For a thin silicon crystal, X-ray reciprocal-space mapping was simulated using analytical solutions, as well as calculated using numerical methods based on 2D recurrence relations and the Takagi-Taupin equations.

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用一种新的晶体运动x射线衍射解析解模拟往复空间映射。

在运动学近似中，得到了新的解析解，描述了薄晶体中受限x射线束的衍射。与数值方法相比，在该方法框架内计算反射x射线光束的角分布大大降低了计算成本。对于薄硅晶体，利用解析解模拟了x射线的互向空间映射，并利用基于二维递归关系和Takagi-Taupin方程的数值方法进行了计算。

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.