晶体结构衍射的基本处理

IF 2 2区 化学 Q2 CRYSTALLOGRAPHY
G. Chapuis
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引用次数: 2

摘要

尽管W·L·布拉格定律对于结晶学领域的初学者来说很容易推导出来,但它的解释似乎引起了一些困难,这些困难主要在于晶格平面的概念和表征晶体结构晶格周期性的晶胞常数之间的关系。我们的方法当然不是新的,而是基于一种更物理的方法,即晶体中的每一个点都参与衍射过程。从建立衍射模型的早期阶段起,我们就充分利用了双参考系,即直接参考系和倒数参考系。有了这种方法,W·L·布拉格定律可以直接用倒数晶胞常数来重新表述,从而避免了先验引入晶格平面概念的必要性。根据衍射定律的推导,导出了导致晶体结构完全确定的不同步骤和方法。我们还介绍了一些模拟工具,特别是解释基于埃瓦尔德球的晶体衍射现象和基于目前使用的双空间迭代技术的晶体结构的求解。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
An elementary treatment on the diffraction of crystalline structures
Although W. L. Bragg's law can be easily derived for beginners in the field of crystallography, its interpretation however seems to cause some difficulties which lies essentially in the relation between the concept of lattice planes and the unit cell constants characterizing the lattice periodicity of the crystal structure. Our approach is certainly not new and is based on a more physical approach where every single point in the crystal participates in the diffraction process. From the early stages of developing a model of diffraction, we make abundant use the dual reference frames namely the direct and reciprocal reference frames. With this approach, W. L. Bragg's law can be reformulated directly in terms of the reciprocal unit cell constants avoiding thus the necessity to introduce a priori the notion of lattice planes. Following the derivation of the diffraction law, different steps and methods leading to the complete determination of a crystal structure are derived. We present also some simulation tools to explain in particular the crystal diffraction phenomenon based on the Ewald sphere and the solution of crystalline structures based on the dual space iteration techniques which are currently used.
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来源期刊
Crystallography Reviews
Crystallography Reviews CRYSTALLOGRAPHY-
CiteScore
3.70
自引率
0.00%
发文量
16
审稿时长
>12 weeks
期刊介绍: Crystallography Reviews publishes English language reviews on topics in crystallography and crystal growth, covering all theoretical and applied aspects of biological, chemical, industrial, mineralogical and physical crystallography. The intended readership is the crystallographic community at large, as well as scientists working in related fields of interest. It is hoped that the articles will be accessible to all these, and not just specialists in each topic. Full reviews are typically 20 to 80 journal pages long with hundreds of references and the journal also welcomes shorter topical, book, historical, evaluation, biographical, data and key issues reviews.
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