Application of clustering techniques to electron-diffraction data: determination of unit-cell parameters.

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/S0108767312026438

Sebastian Schlitt, Tatiana E Gorelik, Andrew A Stewart, Elmar Schömer, Thorsten Raasch, Ute Kolb

引用次数: 25

Abstract

A new approach to determining the unit-cell vectors from single-crystal diffraction data based on clustering analysis is proposed. The method uses the density-based clustering algorithm DBSCAN. Unit-cell determination through the clustering procedure is particularly useful for limited tilt sequences and noisy data, and therefore is optimal for single-crystal electron-diffraction automated diffraction tomography (ADT) data. The unit-cell determination of various materials from ADT data as well as single-crystal X-ray data is demonstrated.

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聚类技术在电子衍射数据中的应用:单胞参数的测定。

提出了一种基于聚类分析的单晶衍射单胞矢量确定方法。该方法采用基于密度的聚类算法DBSCAN。通过聚类过程进行的单元格确定对有限倾斜序列和噪声数据特别有用，因此是单晶电子衍射自动衍射层析成像(ADT)数据的最佳选择。演示了利用ADT数据和单晶x射线数据对各种材料进行单胞测定的方法。

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.