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引用次数: 0
摘要
摘要 提出了一种根据含有少量反射的 X 射线衍射数据搜索弱有序薄膜结构模型参数的方法。尽管干扰最大值的数量很少,但所开发的方法可以减少可能的结构模型的数量,确定可能的基本单元的参数,并在衍射图上标出相应的峰值。研究表明,使用先验数据可以获得物理上适当的解决方案。通过分析仅包含三个衍射峰(最大值)的实验曲线,演示了确定结构参数的方法。相应的搜索算法是在分析软件包 BARD(X 射线衍射基本分析)的框架内实现的。
Determination of the Structure of Weakly Ordered Films According to X-ray Diffraction Data
A method for searching for parameters of structural models of weakly ordered thin films based on X-ray diffraction data containing a small number of reflexes is proposed. The developed method makes it possible to reduce the number of possible structural models, despite the small number of interference maxima, determine the parameters of possible elementary cells and index the corresponding peaks on diffractograms. It is shown how the use of a priori data makes it possible to obtain physically adequate solutions. The method of determining structural parameters is demonstrated by analyzing an experimental curve containing only three diffraction peaks (maxima). The corresponding search algorithms are implemented within the framework of the analytical software package BARD (Basic Analysis of xRay Diffraction).
期刊介绍:
Crystallography Reports is a journal that publishes original articles short communications, and reviews on various aspects of crystallography: diffraction and scattering of X-rays, electrons, and neutrons, determination of crystal structure of inorganic and organic substances, including proteins and other biological substances; UV-VIS and IR spectroscopy; growth, imperfect structure and physical properties of crystals; thin films, liquid crystals, nanomaterials, partially disordered systems, and the methods of studies.