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Phason-flips refinement of and multiple-scattering correction for thed-AlCuRh quasicrystal
Acta Crystallographica Section A Foundations and Advances Pub Date : 2019-02-21 , DOI: 10.1107/s2053273318017254
Ireneusz Buganski , Radoslaw Strzalka , Janusz Wolny

The origin of the characteristic bias observed in a logarithmic plot of the calculated and measured intensities of diffraction peaks for quasicrystals has not yet been established. Structure refinement requires the inclusion of weak reflections; however, no structural model can properly describe their intensities. For this reason, detailed information about the atomic structure is not available. In this article, a possible cause for the characteristic bias, namely the lattice phason flip, is investigated. The derivation of the structure factor for a tiling with inherent phason flips is given and is tested for the AlCuRh decagonal quasicrystal. Although an improvement of the model is reported, the bias remains. A simple correction term involving a redistribution of the intensities of the peaks was tested, and successfully removed the bias from the diffraction data. This new correction is purely empirical and only mimics the effect of multiple scattering. A comprehensive study of multiple scattering requires detailed knowledge of the diffraction experiment geometry.

中文翻译:

thed-AlCuRh 准晶的相子翻转细化和多重散射校正

在计算和测量的准晶体衍射峰强度的对数图中观察到的特征偏差的起源尚未确定。结构细化需要包含弱反射;然而,没有结构模型可以正确描述它们的强度。因此,无法获得有关原子结构的详细信息。在本文中,研究了特征偏差的可能原因,即晶格相子翻转。给出了具有固有相子翻转的平铺结构因子的推导,并针对 AlCuRh 十方准晶进行了测试。尽管报告了该模型的改进,但偏差仍然存在。测试了涉及峰强度重新分布的简单校正项,并成功消除了衍射数据中的偏差。这种新的修正纯粹是经验性的,仅模拟多重散射的效果。对多重散射的全面研究需要详细了解衍射实验几何结构。
更新日期:2019-02-21
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