Rapid Bravais-lattice determination algorithm for lattice parameters containing large observation errors.

IF 1.8 4区材料科学

Acta Crystallographica Section A Pub Date : 2012-09-01 Epub Date: 2012-07-20 DOI:10.1107/S0108767312024579

R Oishi-Tomiyasu

引用次数: 22

Abstract

A new Bravais-lattice determination algorithm is introduced herein. For error-stable Bravais-lattice determination, Andrews & Bernstein [Acta Cryst. (1988), A44, 1009-1018] proposed the use of operations to search for nearly Buerger-reduced cells. Although these operations play an essential role in their method, they increase the computation time, in particular when lattice parameters obtained in (powder) auto-indexing are supposed to contain large errors. The new algorithm requires only several permutation matrices in addition to the operations that are necessary when the lattice parameters have exact values. As a result, the computational efficiency of error-stable Bravais-lattice determination is improved considerably. Furthermore, the new method is proved to be error stable under a very general assumption. The detailed algorithms and the set of matrices sufficient for error-stable determination are presented.

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包含大观测误差的栅格参数的快速Bravais-lattice确定算法。

本文介绍了一种新的Bravais-lattice确定算法。对于误差稳定的Bravais-lattice测定，Andrews & Bernstein [Acta crystal]。(1988)， A44, 1009-1018]提出了使用运算来搜索接近buerger约简的单元。虽然这些操作在他们的方法中起着至关重要的作用，但它们增加了计算时间，特别是当(粉末)自动标引中获得的晶格参数应该包含很大的误差时。除了晶格参数具有精确值时所需的操作外，新算法只需要几个排列矩阵。从而大大提高了误差稳定的Bravais-lattice确定的计算效率。此外，在一个非常一般的假设下，证明了新方法是误差稳定的。给出了误差稳定判定的详细算法和矩阵集。

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 化学-晶体学

自引率

11.10%

发文量

审稿时长

3 months

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.