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首页> 外文期刊>Journal of Applied Crystallography >Quantitative phase analysis using observed integrated intensities and chemical composition data of individual crystalline phases: quantification of materials with indefinite chemical compositions
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Quantitative phase analysis using observed integrated intensities and chemical composition data of individual crystalline phases: quantification of materials with indefinite chemical compositions

机译：使用观察到的单个结晶阶段的综合强度和化学成分数据的定量相分析：具有无限期化学成分的材料定量

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摘要

In a previous report, a new method for quantitative phase analysis (QPA) of multi-component mixtures using a conventional X-ray powder diffractometer was proposed. The formula for deriving weight fractions of individual crystalline phases presented therein includes sets of observed integrated intensities measured in a wide 2 theta range, chemical formula weights and sums of squared numbers of electrons belonging to atoms in respective chemical formula units [Toraya (2016). J. Appl. Cryst. 49, 1508-1516]. The latter two parameters required to perform QPA could be calculated from only the information of chemical formulae of individual phases. In the present study, these two parameters are replaced with a single parameter in the form new parameter = (chemical formula weight)/(sum of squared numbers of electrons). As will be expected from this definition, the parameter has nearly equal values for groups of materials consisting of similar kinds of atoms, and its value becomes identical for polytypes or polymorphs having the same chemical composition. That characteristic of this parameter makes it possible to estimate the parameter value not only directly from the chemical composition of the target material itself but also from database-stored chemical analysis data sorted on the basis of mineral or chemical composition. The parameter value is also hardly changed as a result of small compositional variations of the target component material. Therefore, the present method can be applied to QPA of materials not only of definite chemical compositions but also of indefinite chemical compositions without degrading the accuracy of the analysis. This is expected to widen the application to QPA of, for example, natural products containing many kinds of trace elements, industrial materials with complex substitutional replacement of atoms, nonstoichiometric compounds etc. The theory and some examples of applications are presented. A procedure for quantifying unknown material is also proposed.
机译：在先前的报告中，提出了一种使用常规X射线粉末衍射仪的多组分混合物的定量相分析（QPA）的新方法。用于呈现其中的单个结晶相的重量分数的公式包括在宽的2θ范围，化学式重量，属于各种化学式单元中的原子的平方数的化学式重量和上方电子的总和中测量的观察到的集成强度组[Toraya（2016）。 J. Appl。晶体。 49,1508-1516]。所需的后两种参数可以仅从单个阶段的化学公式的信息计算。在本研究中，将这两个参数用在新参数=（化学公式重量）/（电子元的总和的总和）中的单个参数替换为单个参数。从该定义预期，参数具有几乎相同的值，用于由类似种类的类别组成的材料组，其值对于具有相同化学成分的多晶型或多晶型物的值相同。该参数的特征使得不仅可以直接从目标材料本身的化学成分估计参数值，而且可以从基于矿物或化学成分的基于数据库存储的化学分析数据来估计。由于目标组分材料的小的组成变化，参数值也几乎没有变化。因此，本方法可以应用于材料的QPA，不仅是明确的化学组成，而且是无限期的化学组合物而不降低分析的准确性。这预计将扩大QPA的应用，例如，含有多种微量元素的天然产品，工业材料具有复杂的因子替代原子，非核数化合物等。该理论和应用的一些应用示例。还提出了一种量化未知材料的程序。

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