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X射线衍射物相分析包括定性和定量分析。Rietveld全谱拟合法作为一种无标样定量方法正在取代传统的基于含量-强度方程的相定量法。然而,在用Rietveld法进行拟合时,因需要待测试样所有所含物相的晶体结构模型而使其应用受到限制。本文提出新的无标样定量分析法Le Bail直接比对法,该法仅仅需要晶胞参数和空间群信息,就能进行定量分析,这些数据都能从指标化中得到,扩展了全谱拟合定量分析的应用范围。结果与Rietveld结构精修相比较,相对误差在0.03%。
X-ray diffraction phase analysis includes qualitative and quantitative analysis. The Rietveld full-spectrum fitting method is replacing the traditional phase-based method based on the content-intensity equation as a standard-free method. However, when the Rietveld method is used for the fitting, its application is limited due to the need of the crystal structure model of all phases contained in the sample to be tested. In this paper, we propose a new Le Bail direct comparison method with no sample-like quantitative analysis, which can only quantitatively analyze the cell parameters and space group information. All these data can be obtained from the indexization and extend the full spectrum The scope of application of quantitative analysis. Results Compared with Rietveld structure refinement, the relative error was 0.03%.