Melia Hamish A, Chantler Christopher T, Smale Lucas F, Illig Alexis J
School of Physics, University of Melbourne, Australia.
Acta Crystallogr A Found Adv. 2019 May 1;75(Pt 3):527-540. doi: 10.1107/S205327331900130X. Epub 2019 Apr 10.
A characterization of the Cu Kα spectrum is presented, including the 2p satellite line, Kα, the details of which are robust enough to be transferable to other experiments. This is a step in the renewed attempts to resolve inconsistencies in characteristic X-ray spectra between theory, experiment and alternative experimental geometries. The spectrum was measured using a rotating anode, monolithic Si channel-cut double-crystal monochromator and backgammon detector. Three alternative approaches fitted five Voigt profiles to the data: a residual analysis approach; a peak-by-peak fit; and a simultaneous constrained method. The robustness of the fit is displayed across three spectra obtained with different instrumental broadening. Spectra were not well fitted by transfer of any of three prior characterizations from the literature. Integrated intensities, line widths and centroids are compared with previous empirical fits. The novel experimental setup provides insight into the portability of spectral characterizations of X-ray spectra. From the parameterization, an estimated 3d shake probability of 18% and a 2p shake probability of 0.5% are reported.
本文介绍了Cu Kα光谱的特征，包括2p卫星线、Kα，其细节足够稳健，可转移到其他实验中。这是重新尝试解决理论、实验和替代实验几何结构之间特征X射线光谱不一致问题的一个步骤。该光谱是使用旋转阳极、单片硅通道切割双晶单色仪和反散射探测器测量的。三种替代方法将五个Voigt分布拟合到数据中：残差分析方法；逐峰拟合；以及同时约束方法。在通过不同仪器展宽获得的三个光谱中显示了拟合的稳健性。文献中三种先前表征中的任何一种转移都不能很好地拟合光谱。将积分强度、线宽和质心与先前的经验拟合进行了比较。这种新颖的实验装置为X射线光谱特征的可移植性提供了见解。根据参数化，报告了估计的3d振激概率为18%，2p振激概率为0.5%。
