用ε-机谱重建理论推断密集结构中的平面无序:模拟衍射图的例子。

IF 1.8 4区 材料科学
Acta Crystallographica Section A Pub Date : 2013-07-01 Epub Date: 2013-05-17 DOI:10.1107/S0108767313008738
D P Varn, G S Canright, J P Crutchfield
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引用次数: 11

摘要

之前的一篇论文详细介绍了一种新的算法,ε-机器光谱重建理论(εMSR),该算法直接从x射线衍射图推断平面断层紧密排列结构的图案和无序[Varn et al.(2013)]。Acta结晶。A69, 197 - 206]。本文将εMSR应用于四个紧密排列晶体的模拟衍射图样。研究发现,对于记忆长度小于等于3的堆叠结构,εMSR可以再现堆叠结构的统计量;结果以有向图的形式出现,称为ε-机。对于内存长度大于3的堆叠结构,εMSR返回的模型捕获了原始堆叠结构的许多重要特征。这包括多重层错和多重晶体结构。此外,还发现εMSR能在高度无序的晶体中发现堆叠结构。为了解决在许多类层状材料中观测到的长程顺序问题,定义了几个长度参数,并讨论了它们之间的相关性。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Inferring planar disorder in close-packed structures via ε-machine spectral reconstruction theory: examples from simulated diffraction patterns.

A previous paper detailed a novel algorithm, ε-machine spectral reconstruction theory (εMSR), that infers pattern and disorder in planar-faulted, close-packed structures directly from X-ray diffraction patterns [Varn et al. (2013). Acta Cryst. A69, 197-206]. Here εMSR is applied to simulated diffraction patterns from four close-packed crystals. It is found that, for stacking structures with a memory length of three or less, εMSR reproduces the statistics of the stacking structure; the result being in the form of a directed graph called an ε-machine. For stacking structures with a memory length larger than three, εMSR returns a model that captures many important features of the original stacking structure. These include multiple stacking faults and multiple crystal structures. Further, it is found that εMSR is able to discover stacking structure in even highly disordered crystals. In order to address issues concerning the long-range order observed in many classes of layered materials, several length parameters are defined, calculable from the ε-machine, and their relevance is discussed.

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来源期刊
自引率
11.10%
发文量
0
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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