On the resolution function for powder diffraction with area detectors,Acta Crystallographica Section A: Foundations and Advances

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On the resolution function for powder diffraction with area detectors
Acta Crystallographica Section A: Foundations and Advances ( IF 1.9 ) Pub Date : 2021-08-27 , DOI: 10.1107/s2053273321007506
Dmitry Chernyshov ₁ , Vadim Dyadkin ₁ , Hermann Emerich ₁ , Gleb Valkovskiy ₂ , Charles J McMonagle ₁ , Wouter van Beek ₁

Affiliation

In a powder diffraction experiment the resolution function defines the instrumental contribution to the peak widths as a function of the Bragg angle. The Caglioti formula is frequently applied to model the instrumental broadening and used in structural refinement. The parameters in the Caglioti formula are linked to physically meaningful parameters for most diffraction geometries. However, this link is lost for the now very popular powder diffraction geometry using large 2D area detectors. Here we suggest a new physical model for the instrumental broadening specifically developed for powder diffraction data measured with large 2D area detectors. The model is verified using data from two synchrotron diffraction beamlines with the Pilatus2M and MAR345 detectors. Finally, a functional form is proposed to replace the Caglioti formula for this geometry in the Rietveld method and profile refinements.

中文翻译：

面探测器粉末衍射分辨率函数的研究

在粉末衍射实验中，分辨率函数将仪器对峰宽的贡献定义为布拉格角的函数。Caglioti 公式经常用于模拟仪器展宽并用于结构细化。Caglioti 公式中的参数与大多数衍射几何的物理上有意义的参数相关联。然而，对于现在非常流行的使用大面积 2D 区域探测器的粉末衍射几何，这种联系丢失了。在这里，我们提出了一种新的仪器展宽物理模型，该模型专为使用大二维区域探测器测量的粉末衍射数据而开发。该模型使用来自 Pilatus2M 和 MAR345 探测器的两条同步加速器衍射光束线的数据进行验证。最后，

更新日期：2021-09-02

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