【摘要】 本文简要介绍一个进行粉晶X射线理论计算和CIF文件转换的计算机软件——XRAY。其输入内容仅要求X射线波长、晶胞参数、空间群和原子坐标等。输出内容包括衍射图谱的图形方式和一个包含2θ、d值、相对强度和指标化的列表,并可进行CIF文件的输出转换。它可作为科学研究的辅助工具以及用于X射线结晶学的教学演示。更多还原

【Abstract】 A computer program, XRAY, used for generating powder X-ray diffraction patterns of minerals or materials is introduced. The input for the XRAY requires only X-ray wavelength, cell sizes, space group and positional parameters of atoms. The output includes a graphical pattern and a list of the 2θ values, d-values, and the relative intensities for the Bragg reflections within a given 2θ intervals. The program also could do the importing and exporting CIF files. As a small tool, it will be useful for related researches and teaching in X-ray crystallography.更多还原