Nolze Gert, Tokarski Tomasz, Rychłowski Łukasz
Federal Institute for Materials Research and Testing (BAM), Unter den Eichen 87, 12205 Berlin, Germany.
Institut für Mineralogie, TU Bergakademie Freiberg, Brennhausgasse 14, 09596 Freiberg, Germany.
J Appl Crystallogr. 2023 Feb 24;56(Pt 2):367-380. doi: 10.1107/S1600576723000845. eCollection 2023 Apr 1.
A pseudosymmetric description of the crystal lattice derived from a single wide-angle Kikuchi pattern can have several causes. The small size (<15%) of the sector covered by an electron backscatter diffraction pattern, the limited precision of the projection centre position and the Kikuchi band definition are crucial. Inherent pseudosymmetries of the crystal lattice and/or structure also pose a challenge in the analysis of Kikuchi patterns. To eliminate experimental errors as much as possible, simulated Kikuchi patterns of 350 phases have been analysed using the software [Nolze (2021). , 1012-1022] in order to estimate the frequency of and reasons for pseudosymmetric crystal lattice descriptions. Misinterpretations occur in particular when the atomic scattering factors of non-equivalent positions are too similar and reciprocal-lattice points are systematically missing. As an example, a pseudosymmetry prediction depending on the elements involved is discussed for binary compounds with 1 and 2 structure types. However, since this is impossible for more complicated phases, this approach cannot be directly applied to compounds of arbitrary composition and structure.
由单个广角菊池线花样得出的晶格的伪对称描述可能有多种原因。电子背散射衍射花样所覆盖扇区的尺寸较小(<15%)、投影中心位置的精度有限以及菊池带的定义是关键因素。晶格和/或结构的固有伪对称性在菊池线花样分析中也构成了挑战。为了尽可能消除实验误差,已使用软件[Nolze (2021). , 1012 - 1022]分析了350个相的模拟菊池线花样,以便估计伪对称晶格描述的频率和原因。特别是当非等效位置的原子散射因子过于相似且倒易点阵点系统性缺失时,会出现误判。例如,针对具有1种和2种结构类型的二元化合物,讨论了一种取决于所涉及元素的伪对称性预测。然而,由于对于更复杂的相这是不可能的,所以这种方法不能直接应用于任意组成和结构的化合物。