Regensburg 2022 – wissenschaftliches Programm

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KFM: Fachverband Kristalline Festkörper und deren Mikrostruktur

KFM 3: Microscopy and Tomography with X-ray, Photons, Electrons, Ions and Positrons

KFM 3.1: Vortrag

Montag, 5. September 2022, 09:30–09:50, H7

Small-Angle X-ray Scattering: Characterization of arbitrarily shaped nanoparticles using the Debye equation — •Jérôme Deumer1, Brian Richard Pauw2, Sylvie Marguet3, Dieter Skroblin1, Olivier Taché3, Michael Krumrey1 und Christian Gollwitzer11Physikalisch-Technische Bundesanstalt, Abbestr. 2-12, 10587 Berlin — 2Federal Institute for Materials Research and Testing (BAM), Unter den Eichen 87, 12205 Berlin — 3Université Paris-Saclay, CEA, CNRS, NIMBE, 91191 Gif-sur-Yvette, France

We propose a versatile software package in the form of a Python extension, named CDEF (Computing Debye’s scattering formula for Extraordinary Formfactors), to approximately calculate scattering profiles of arbitrarily shaped nanoparticles for small-angle X-ray scattering (SAXS). CDEF generates a quasi-randomly distributed point cloud in the desired particle shape and then applies the open source software DEBYER for efficient evaluation of Debye’s scattering formula to calculate the SAXS pattern. The usage of the software is demonstrated for the evaluation of scattering data of Au nanocubes with rounded edges, which were measured at the four-crystal monochromator beamline of PTB at the synchrotron radiation facility BESSY II in Berlin. Our implementation is fast enough to run on a single desktop computer and perform model fits within minutes. The accuracy of the method was analyzed by comparison with analytically known form factors.

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