Atomic structure of decagonal Al-Cu-Rh quasicrystal-revisited: New correction for phonons
| Autor: | Ireneusz Buganski, Lucjan Pytlik, Janusz Wolny, Pawel Kuczera, Radoslaw Strzalka |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2019 |
| Předmět: |
Diffraction
decagonal quasicrystals statistical method Phonon General Chemical Engineering Gaussian phonons 02 engineering and technology 01 natural sciences Inorganic Chemistry symbols.namesake 0103 physical sciences Physics::Atomic and Molecular Clusters Gaussian function lcsh:QD901-999 General Materials Science Physics::Chemical Physics 010302 applied physics Physics Condensed matter physics Quasicrystal 021001 nanoscience & nanotechnology Condensed Matter Physics Distribution function Aperiodic graph symbols lcsh:Crystallography 0210 nano-technology Bessel function |
| Zdroj: | 'Crystals ', vol: 9, pages: 78-1-78-10 (2019) Crystals, Vol 9, Iss 2, p 78 (2019) Crystals Volume 9 Issue 2 Crystals, 9 (2) |
| ISSN: | 2073-4352 |
| Popis: | 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. Crystals, 9 (2) ISSN:2073-4352 |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|