X-射线粉晶衍射谱图的计算机模拟

摘要

A FORTRAN 77 program has been written to simulate the X-raypowder diffraction pattern using the single crystal structure. The calculated values for all of 13 chosen typical compounds well agree with the experiment results and suggest the simulation method presented in this work is useful and helpful for the identification of the crystalline phase.%编写了一个FORTRAN程序，用于从单晶结构计算粉晶X射线衍射数据，并进一步用ORIGIN软件绘制出粉晶衍射图谱。选择了13个代表性经典化合物进行计算，结果与粉晶卡片上的实验数据相当一致。本文模拟方法，既可弥补粉晶标准图谱缺乏的不足，也可用于校验粉晶衍射实验结果的可靠性。