Structure determinations for random-tiling quasicrystals

DOI10.1524/ZKRI.2000.215.10.553zbMATH Open1239.52022arXivcond-mat/0004126OpenAlexW1983256864MaRDI QIDQ2887916FDOQ2887916

Authors: Christopher L. Henley, Marek Mihalkovič, Veit Elser 

Publication date: 2 June 2012

Published in: Zeitschrift für Kristallographie (Search for Journal in Brave)

Abstract: How, in principle, could one solve the atomic structure of a quasicrystal, modeled as a random tiling decorated by atoms, and what techniques are available to do it? One path is to solve the phase problem first, obtaining the density in a higher dimensional space which yields the_averaged_ scattering density in 3-dimensional space by the usual construction of an incommensurate cut. A novel direct method for this is summarized and applied to an i(AlPdMn) data set. This averaged density falls short of a true structure determination (which would reveal the typical_unaveraged_ atomic patterns.) We discuss the problematic validity of inferring an ideal structure by simply factoring out a ``perp-space Debye-Waller factor, and we test this using simulations of rhombohedral tilings. A second, ``unified path is to relate the measured and modeled intensities directly, by adjusting parameters in a simulation to optimize the fit. This approach is well suited for unifying structural information from diffraction and from minimizing total energies derived ultimately from ab-initio calculations. Finally, we discuss the special pitfalls of fitting random-tiling decagonal phases.

Full work available at URL: https://arxiv.org/abs/cond-mat/0004126

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Mathematics Subject Classification ID

Statistical mechanics of crystals (82D25) Quasicrystals and aperiodic tilings in discrete geometry (52C23)

Cited In (7)

• Atomistic octagonal random-tiling model
• Random tilings with quasicrystal order: transfer-matrix approach
• Quasicrystal Tilings with Nine-Fold and Fifteen-Fold Symmetries and Their Bragg Spectra
• An alternative view on quasicrystalline random tilings
• ELECTRON MICROSCOPY OF QUASICRYSTALS AND THE VALIDITY OF THE TILING APPROACH
• Single-component quasicrystalline nanocrystal superlattices through flexible polygon tiling rule
• General periodic average structures of decagonal quasicrystals

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