Structure of face-centred icosahedral quasicrystals with cluster close packing.

IF 1.9 4区材料科学 Q3 CHEMISTRY, MULTIDISCIPLINARY Acta Crystallographica Section A: Foundations and Advances Pub Date : 2024-11-01 Epub Date: 2024-09-30 DOI:10.1107/S2053273324008568

Tsunetomo Yamada, Hiroyuki Takakura, Akiji Yamamoto

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Abstract

A 6D structure model for face-centred icosahedral quasicrystals consisting of so-called pseudo-Mackay and mini-Bergman-type atomic clusters is proposed based on the structure model of the Al_69.1Pd₂₂Cr_2.1Fe_6.8 3/2 cubic approximant crystal (with space group Pa3, a = 40.5 Å) [Fujita et al. (2013). Acta Cryst. A69, 322-340]. The cluster centres form an icosahedral close sphere packing generated by the occupation domains similar to those in the model proposed by Katz & Gratias [J. Non-Cryst. Solids (1993), 153-154, 187-195], but their size is smaller by a factor τ² [τ = (1 + (5)^1/2)/2]. The clusters cover approximately 99.46% of the atomic structure, and the cluster arrangement exhibits 15 and 19 different local configurations, respectively, for the pseudo-Mackay and mini-Bergman-type clusters. The occupation domains that generate cluster shells are modelled and discussed in terms of structural disorder and local reorganization of the cluster arrangements (phason flip).

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具有团簇紧密堆积的面心二十面体准晶体的结构。

根据 Al69.1Pd22Cr2.1Fe6.8 3/2 立方近似晶体（空间群 Pa3，a = 40.5 Å）的结构模型，提出了由所谓伪马凯和迷你伯格曼型原子团簇组成的面心二十面体准晶体的 6D 结构模型[Fujita 等人 (2013)。晶体学报 A69, 322-340]。团簇中心形成二十面体近球堆积，由占位域产生，与 Katz 和 Gratias [J. Non-Cryst. Solids (1993), 153-154, 187-195] 提出的模型中的堆积类似，但其尺寸小了 τ2 [τ = (1 + (5)1/2)/2]。簇约占原子结构的 99.46%，簇的排列呈现出 15 和 19 种不同的局部构型，分别为伪马凯型簇和迷你伯格曼型簇。产生簇壳的占据域是通过结构无序和簇排列的局部重组（phason 翻转）来建模和讨论的。

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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.