Small-angle rigid-unit modes requiring linear strain compensation.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY

Acta Crystallographica Section A: Foundations and Advances Pub Date : 2025-01-01 DOI:10.1107/S205327332401163X

Bryce T Eggers, Harold T Stokes, Branton J Campbell

引用次数: 0

Abstract

Group-theoretical and linear-algebraic methods and tools have recently been developed that aim to exhaustively identify the small-angle rotational rigid-unit modes (RUMs) of a given framework material. But in their current form, they fail to detect RUMs that require a compensating lattice strain which grows linearly with the amplitude of the rigid-unit rotations. Here, we present a systematic approach to including linear strain compensation within the linear-algebraic RUM-search method, so that any geometrically possible small-angle RUM can be detected.

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需要线性应变补偿的小角刚性单元模式。

最近开发了群论和线性代数方法和工具，旨在详尽地识别给定框架材料的小角度旋转刚性单元模式（RUMs）。但在目前的形式下，它们无法检测到需要补偿晶格应变的rum，该应变随刚性单元旋转幅度线性增长。在这里，我们提出了一种系统的方法，在线性代数RUM搜索方法中包含线性应变补偿，从而可以检测到任何几何上可能的小角度RUM。

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: 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.