论文标题
具有未知原子结构的晶体的衍射能力：定量相分析中的计算和应用
The diffraction power of crystals with unknown atomic structures: calculation and application in quantitative phase analysis
论文作者
论文摘要
定量相分析是X射线粉末衍射的主要应用之一。定量期分析的基本原理是，混合物中组件相的衍射强度与其含量成正比。然而，由于每个阶段具有其特定的衍射功率，因此不能直接将组件阶段的衍射强度进行比较。晶体的晶胞的衍射功率由平方结构因子的总和很好地表示，当结构数据不可用时无法直接计算。在这里，仅使用仅使用晶体的晶胞中的化学含量来计算衍射功率的方法，该方法可以对由晶体样品组成的混合物样品进行定量相分析，该混合物由晶体阶段组成，具有未知的原子结构。
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its content. Nevertheless, the diffraction intensity of the component phases cannot be compared with each other directly since each phase has its specific diffraction power. The diffraction power of the unit cell of a crystal is well represented by the sum of the squared structure factors, which cannot be calculated directly when the structure data is unavailable. Here a method was demonstrated to calculate the diffraction power using only the chemical contents in the unit cell of a crystal, which enables quantitative phase analysis on a mixture sample consisting of crystalline phases with unknown atomic structures.
