测量晶格

IF 1.9 4区 材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Acta Crystallographica Section A: Foundations and Advances Pub Date : 2023-01-24 DOI:10.1107/s2053273323004692
L. C. Andrews, H. Bernstein
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引用次数: 0

摘要

单位晶格用来表示晶体晶格。测量单位细胞之间差异的计算用于提供测量三维晶体晶格之间有意义距离的度量。这是一个非常复杂且需要大量计算的问题。本文综述了目前在六维实空间中使用delaunay -约简单位元的最佳实践,即sell标量单元s6和等效的三维复空间c3。该过程是处理更复杂的六维真实空间nigli -reduced unit cells g6所需过程的简化版本。距离的获取从空间中基本区域的识别开始,继续转换为原始单元并缩减,分析到基本单元边界的距离,并通过比较直接路径和边界中断路径来完成,寻找最小长度的路径。
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Measuring lattices
Unit cells are used to represent crystallographic lattices. Calculations measuring the differences between unit cells are used to provide metrics for measuring meaningful distances between three-dimensional crystallographic lattices. This is a surprisingly complex and computationally demanding problem. A review is presented of the current best practice using Delaunay-reduced unit cells in the six-dimensional real space of Selling scalar cells S 6 and the equivalent three-dimensional complex space C 3. The process is a simplified version of the process needed when working with the more complex six-dimensional real space of Niggli-reduced unit cells G 6. Obtaining a distance begins with identification of the fundamental region in the space, continues with conversion to primitive cells and reduction, analysis of distances to the boundaries of the fundamental unit, and is completed by a comparison of direct paths with boundary-interrupted paths, looking for a path of minimal length.
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来源期刊
Acta Crystallographica Section A: Foundations and Advances
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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