Obtaining data for the calculation of dihedral ϕ angles formed between pairs of crystalline planes in single-phase materials

The present article describes a methodology with which it is possible to discriminate the crystalline structure of the chemical element 13Al as a way of demonstrating how it is possible to collect, catalog, visually represent, compile and integrate, through cataloged .CIF files, the main geometric characteristics of a crystalline cell as well as, after a detailed three-dimensional visualization, calculate the dihedral ɸ angle formed by the intersection between indexed crystalline planes. Aluminum was chosen because it is a very popular material in the metalmechanical industry, resistant to oxidation, light, ductile and widely used in everyday life. The standard aluminum diffractogram was used as a starting point to identify the X-ray diffraction peaks that characterize the single phase that occurs at various 2Ɵ angles and under various percentage intensities. Finally, the 11 dihedral angles calculated using the equation adopted for this purpose were tabulated. The results are presented and discussed.

本文介绍了一种可用于鉴别化学元素13铝（Al）晶体结构的方法，以此演示如何通过已编目的.CIF（晶体学信息文件，Crystallographic Information File）文件，完成晶胞主要几何特征的采集、编目、可视化呈现、整理与整合，并在完成详细三维可视化后，计算由已索引晶面相交形成的二面角ɸ；选择铝作为研究对象，是因其在金属机械行业应用广泛，兼具抗氧化、质轻、延展性佳的特性，且在日常生活中普及率极高。本研究以标准铝衍射图谱为起点，识别出了表征该单相的X射线衍射峰，该单相在多个2Ɵ角及不同百分比强度下均可被观测到；最终，通过本研究采用的专用计算公式得到的11个二面角已被整理为表格，本文对研究结果进行了呈现与讨论。