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Language: English
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coherent  crystal orientation  crystal  diffraction  equations  found  kernel  method  orientation  plane  rocking curves  valent klein 
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Preview: Acta Crystallographica Section A

Acta Crystallographica Section A



Acta Crystallographica Section A: Foundations and Advances covers theoretical and fundamental aspects of the structure of matter. The journal is the prime forum for research in diffraction physics and the theory of crystallographic structure determination



Published: 2018-04-11

 



Partially coherent ptychography by gradient decomposition of the probe

2018-04-11

Coherent ptychographic imaging experiments often discard the majority of the flux from a light source to define the coherence of the illumination. Even when the coherent flux is sufficient, the stability required during an exposure is another important limiting factor. Partial coherence analysis can considerably reduce these limitations. A partially coherent illumination can often be written as the superposition of a single coherent illumination convolved with a separable translational kernel. This article proposes the gradient decomposition of the probe (GDP), a model that exploits translational kernel separability, coupling the variances of the kernel with the transverse coherence. An efficient first-order splitting algorithm (GDP-ADMM) for solving the proposed nonlinear optimization problem is described. Numerical experiments demonstrate the effectiveness of the proposed method with Gaussian and binary kernel functions in fly-scan measurements. Remarkably, GDP-ADMM using nanoprobes produces satisfactory results even when the ratio between the kernel width and the beam size is more than one, or when the distance between successive acquisitions is twice as large as the beam width.



Dependence of X-ray plane-wave rocking curves on the deviation from exact Bragg orientation in and perpendicular to the diffraction plane for the asymmetrical Laue case

2018-03-14

For the asymmetrical Laue case the X-ray plane-wave transmission and reflection coefficients and rocking curves are analysed as a function of the deviation angles from the exact Bragg orientation in the diffraction plane and in the direction perpendicular to the diffraction plane. New peculiarities of the rocking curves are obtained. The peculiarities of both the effective absorption coefficient and rocking curves in thick crystals are also investigated.



The fundamentals of crystal orientation

2018-03-14

The method described in this paper improves the old methods of crystal orientation, applies new parametric equations for crystallography, and increases the precision and accuracy of measurements. The method applies to inorganic and organic crystals. A breakthrough in crystal orientation happened about 25 years ago when two equations dependent on the Bragg angle and an arbitrary direction in the crystal were developed. Unfortunately, they were analytically insolvable and their unique solution was found numerically. Finding the numerical solution of crystal orientation is challenging from a mathematical point of view. In these conditions the numerical solution was found using the Newton method. The Newton method required a specific programming that limits the full benefit of the method in the laboratory. In recent years, a new numerical technique called GRG (generalized reduced gradient), which can be run on many inexpensive computers, was found to be a good fit for these equations. The solutions that can be found with the GRG method are now completed with additional parametric equations; they are easy to use with computers in many laboratories. In this way, parametrization of nonlinear equations for X-ray crystal orientation determines the positions of a reference surface of the single crystal relative to its crystallographic system and to a goniometer setting with two perpendicular axes of rotation. This approach was successfully validated and checked for different Si wafers with (111) and (004) orientation. The paper shows an innovative approach through the parametric equations in conjunction with exact solutions found with a GRG subroutine. The results of the method demonstrate the potential for new applications in industry and research.



Surface embeddings of the Klein and the Möbius–Kantor graphs

2018-03-27

This paper describes an invariant representation for finite graphs embedded on orientable tori of arbitrary genus, with working examples of embeddings of the Möbius–Kantor graph on the torus, the genus-2 bitorus and the genus-3 tritorus, as well as the two-dimensional, 7-valent Klein graph on the tritorus (and its dual: the 3-valent Klein graph). The genus-2 and -3 embeddings describe quotient graphs of 2- and 3-periodic reticulations of hyperbolic surfaces. This invariant is used to identify infinite nets related to the Möbius–Kantor and 7-valent Klein graphs.