Yu Quan-zhi, Song Lian-ke, Chi Yan-ling, Fan Shu-hai, Li Guo-hua
Laser Institute of Qufu Normal University, Qufu 273165, China.
Guang Pu Xue Yu Guang Pu Fen Xi. 2004 Feb;24(2):248-50.
The polynomial-fit method for XRD quantitative analysis of polycrystalline materials is presented in this paper, which combines a mathematic function model with computer technology. Based on the construction of diffraction peak mathematic function model, the XRD atlases from experiments were analyzed by means of polynomial whole pattern fitting to the spectral lines using computer software, then the integral intensities of every peak and weight percentages of each phase could be obtained accurately. This paper mainly includes three parts: 1. According to the fact that the diffraction atlases of mixture are weighted superposition of the powder diffraction atlases of each component and the weight factor of each component is relevant to its volume fraction or weight percentage, the theory of polynomial whole pattern fitting is constructed and the weight factor and weight percentage can be worked out. 2. Describe the method and procedure of data acquisition and analysis. 3. Discuss the result of quantitative analysis. The polynomial-fit method not only simplifies the process of data handling, but also increases the accuracy of analytical result.
本文提出了一种用于多晶材料X射线衍射定量分析的多项式拟合方法，该方法将数学函数模型与计算机技术相结合。基于衍射峰数学函数模型的构建，利用计算机软件对实验得到的XRD图谱进行多项式全谱拟合分析，从而准确获得各峰的积分强度和各相的重量百分比。本文主要包括三个部分：1. 根据混合物的衍射图谱是各组分粉末衍射图谱的加权叠加，且各组分的权重因子与其体积分数或重量百分比相关这一事实，构建多项式全谱拟合理论，并计算权重因子和重量百分比。2. 描述数据采集与分析的方法和步骤。3. 讨论定量分析结果。多项式拟合方法不仅简化了数据处理过程，还提高了分析结果的准确性。
