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Crystals 2019, 9(2), 78;

Atomic Structure of Decagonal Al-Cu-Rh Quasicrystal–Revisited: New Correction for Phonons

Faculty of Physics and Applied Computer Science, AGH University of Science and Technology, 30-059 Krakow, Poland
Division of Applied Physics, Faculty of Engineering, Hokkaido University, Sapporo 060-0808, Japan
Laboratory of Crystallography, CH-8093 ETH Zurich, Switzerland
Author to whom correspondence should be addressed.
Received: 22 January 2019 / Revised: 28 January 2019 / Accepted: 30 January 2019 / Published: 1 February 2019
(This article belongs to the Collection Structure and Properties of Quasicrystals)
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The standard approach applies the Gaussian distribution function to estimate atomic displacements due to thermal vibrations in periodic and aperiodic systems, which is used in a form of the Debye–Waller factor during the structure refinement. Acoustic phonons provide the largest contribution to the Gaussian correction although the character of other phonon modes remains relatively unclear. In this paper, we provide an alternative description of localized and dispersionless phonons based on an assumption of the harmonic displacement distribution function, which was recently proposed for model quasicrystals, and apply this approach for a decagonal Al-Cu-Rh quasicrystal that was previously studied by Kuczera et al. in 2012. We used the same X-ray diffraction data and the statistical method of structural analysis of the aperiodic systems. The correction function for phonons takes the form of a Bessel function instead of a conventional (Gaussian) Debye–Waller factor. This allowed us to achieve R-factor of 7.2% compared to 7.9% reported in the original paper. A significant improvement of the calculated atomic composition towards experimentally obtained and minor positional changes is also reported compared to the original paper. The results show the usefulness of investigating different corrective terms for diffraction data during a structure refinement. View Full-Text
Keywords: decagonal quasicrystals; phonons; statistical method decagonal quasicrystals; phonons; statistical method

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Strzalka, R.; Buganski, I.; Kuczera, P.; Pytlik, L.; Wolny, J. Atomic Structure of Decagonal Al-Cu-Rh Quasicrystal–Revisited: New Correction for Phonons. Crystals 2019, 9, 78.

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