Dynamical diffraction of high-energy electrons by light-atom structures: a multiple forward scattering interpretation.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2023-03-01 DOI:10.1107/S2053273322011779

Tarik R Drevon, David G Waterman, Eugene Krissinel

引用次数: 0

Abstract

Because of the strong electron-atom interaction, the kinematic theory of diffraction cannot be used to describe the scattering of electrons by an assembly of atoms due to the strong dynamical diffraction that needs to be taken into account. In this paper, the scattering of high-energy electrons by a regular array of light atoms is solved exactly by applying the T-matrix formalism to the corresponding Schrödinger's equation in spherical coordinates. The independent atom model is used, where each atom is represented by a sphere with an effective constant potential. The validity of the forward scattering approximation and the phase grating approximation, assumed by the popular multislice method, is discussed, and an alternative interpretation of multiple scattering is proposed and compared with existing interpretations.

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光原子结构对高能电子的动态衍射：多重前向散射解释。

由于电子与原子之间存在强烈的相互作用，需要考虑强烈的动态衍射，因此不能用运动衍射理论来描述原子集合体对电子的散射。在本文中，通过将 T 矩阵形式主义应用于球面坐标下的相应薛定谔方程，精确地解决了高能电子被规则原子阵列散射的问题。采用了独立原子模型，其中每个原子由一个具有有效恒定势能的球体表示。讨论了流行的多片方法假设的正向散射近似和相位光栅近似的有效性，提出了多重散射的另一种解释，并与现有解释进行了比较。

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.

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