Burns Nicholas, Rahemtulla Aly, Annett Scott, Moreno Beatriz, Kycia Stefan
Department of Physics, University of Guelph, Guelph, Ontario, Canada.
Canadian Light Source, Saskatoon, Saskatchewan, Canada.
J Appl Crystallogr. 2023 Apr 1;56(Pt 2):510-518. doi: 10.1107/S1600576723001747.
X-ray total scattering measurements are implemented using a digital flat-panel area detector in an inclined geometry and compared with the traditional geometry. The traditional geometry is defined here by the incident X-ray beam impinging on and normal to the center-most pixel of a detector. The inclined geometry is defined here by a detector at a pitch angle α, set to 15° in this case, bisected by the vertical scattering plane. The detector is positioned such that the incident X-ray beam strikes the pixels along the bottom edge and 90° scattered X-rays impinge on the pixels along the top edge. The geometric attributes of the inclined geometry translate into multiple benefits, such as an extension of the measurable scattering range to 90°, a 47% increase in the accessible magnitudes of the reciprocal-space vector and a leveling of the dynamic range in the measured total scattering pattern. As a result, a sixfold improvement in signal-to-noise ratios is observed at higher scattering angles, enabling up to a 36-fold reduction in acquisition time. Additionally, the extent of applied modification functions is reduced, decreasing the magnitude of termination ripples and improving the real-space resolution of the pair distribution function (). Taken all together, these factors indicate that the inclined geometry produces higher quality data than the traditional geometry, usable for simultaneous Rietveld refinement and total scattering studies.
使用数字平板面积探测器以倾斜几何构型进行X射线全散射测量,并与传统几何构型进行比较。这里传统几何构型由入射X射线束撞击探测器最中心像素且与该像素垂直来定义。倾斜几何构型在此由一个处于俯仰角α(在这种情况下设置为15°)的探测器定义,该探测器被垂直散射平面平分。探测器的放置方式使得入射X射线束沿着底边撞击像素,而90°散射的X射线沿着顶边撞击像素。倾斜几何构型的几何属性带来了多种益处,比如可测量散射范围扩展到90°、倒易空间矢量可及大小增加47%以及测量的全散射图案中动态范围的平坦化。结果,在较高散射角处观察到信噪比提高了六倍,使得采集时间最多可减少36倍。此外,应用的修正函数范围减小,降低了终止纹波的幅度并提高了对分布函数()的实空间分辨率。综合来看,这些因素表明倾斜几何构型比传统几何构型能产生更高质量的数据,可用于同时进行的Rietveld精修和全散射研究。