散射
对比度(视觉)
计算物理学
分布(数学)
反常散射
Crystal(编程语言)
电子散射
衍射
集合(抽象数据类型)
质量(理念)
电子
X射线
物理
可靠性(半导体)
光学
数学
计算机科学
数学分析
量子力学
功率(物理)
程序设计语言
作者
Simon Welzmiller,Philipp Urban,Felix Fahrnbauer,Loredana Erra,Oliver Oeckler
标识
DOI:10.1107/s0021889813008923
摘要
This article attempts to present straightforward and easy-to-understand guidelines for the determination of element distribution in compounds lacking X-ray scattering contrast because they have similar electron counts. Different sources of anomalous dispersion correction terms (especially Δ f ′ values) are compared with respect to their suitability, reliability and quality. Values from databases are compared with Δ f values calculated from fluorescence spectra and those refined from single-crystal diffraction data, using both reference crystals without scattering contrast problems and crystals containing elements with similar electron counts. The number of data sets required to determine reliably the element distribution and the optimum wavelengths to be used are discussed. Joint multiple data set refinements are suitable for the refinement of multiply mixed occupancies of elements lacking scattering contrast. The most straightforward method of obtaining Δ f ′ values depends on the complexity of the problem to be solved and the precision required.
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