Numerical Data Treatments and Analysis of Two-dimensional X-ray Scattering Patterns

研制了一套在个人计算机上工作的分析系统，用于处理用平面和柱面像板探测器测量的X射线衍射图的数值数据。最显著的特点是聚合物纤维样品不一定是垂直于入射X射线束的。样品取向的几何形状可以借助反射的位置来定义。对于倾斜几何结构，数据采集包括倒易晶格坐标的计算、背景分离、洛伦兹等本质修正和峰值检测；对于单轴取向的聚合物样品，子午线反射存在于一种奇异的位置，因此没有收集到用于晶体结构分析的强度数据。这一奇点问题在本系统中得到了解决。如果取向样品只是倾斜，以产生一定的子午线反射，则可以准确地获得经洛伦兹因子修正的积分强度，而不需要传统的子午线奇异性。提取了径向、方位和层线强度分布，并用于分析晶体的取向度、结晶度和无序。该体系被应用于聚对苯硫醚、聚L-乳酸、π共轭导电聚合物和梳状聚合物的分析。

An analytical system working on personal computers was developed to treat numerical data of X-ray diffraction patterns measured with a planar and a cylindrical image-plate detectors. The most striking feature is that the polymer fiber samples are not necessarily oriented to be normal to the incident X-ray beam. The geometry of sample orientation can be defined with the aid of the positions of reflections. Data collection including calculations of reciprocal-lattice coordinates, background separation, Lorentz and other essential corrections, and peak detection are processed for the inclined geometry.For uniaxially-oriented polymer samples, the meridional reflections exist in a sort of singular position, and therefore their intensity data have not been collected for the crystal structure analysis. This singularity problem is resolved in the present system. If the oriented sample were just tilted so as to give a certain meridional reflection, its integral intensity corrected for the Lorentz factor is obtained accurately without the conventional singularity on meridians. The radial, azimuthal, and layer-line intensity distributions are extracted, and served to analyze the degree of orientation, crystallinity, and disorders involved in the crystallites. This system was applied for analyses of poly(p-phenylene sulfide) and poly(L-lactic acid), π-conjugated electro-conductive polymers, and comb-like polymers.