ε-Machine spectral reconstruction theory: a direct method for inferring planar disorder and structure from X-ray diffraction studies.

IF 1.8 4区材料科学 Acta Crystallographica Section A Pub Date : 2013-03-01 Epub Date: 2013-02-07 DOI:10.1107/S0108767312046582

D P Varn, G S Canright, J P Crutchfield

引用次数: 27

Abstract

In previous publications [Varn et al. (2002). Phys. Rev. B, 66, 174110; Varn et al. (2007). Acta Cryst. B63, 169-182] we introduced and applied a new technique for discovering and describing planar disorder in close-packed structures directly from their diffraction patterns. Here, we provide the theoretical development behind those results, adapting computational mechanics to describe one-dimensional structure in materials. We show that the resulting statistical model of the stacking structure - called the ε-machine - allows the calculation of measures of memory, structural complexity and configurational entropy. The methods developed here can be adapted to a wide range of experimental systems in which power spectra data are available.

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ε-机谱重建理论:从x射线衍射研究中推断平面无序和结构的直接方法。

在以前的出版物[Varn et al.(2002)]。理论物理。中国生物医学工程学报，2003,17 (4):481 - 481;Varn et al.(2007)。Acta结晶。[63, 169-182]我们引入并应用了一种新技术，直接从密排结构的衍射图中发现和描述其平面无序。在这里，我们提供了这些结果背后的理论发展，采用计算力学来描述材料中的一维结构。我们表明，由此产生的堆叠结构的统计模型-称为ε-机-允许计算内存，结构复杂性和构型熵的度量。这里开发的方法可以适用于功率谱数据可用的各种实验系统。

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.

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