1. Real-space texture and pole-figure analysis using the 3D pair distribution function on a platinum thin film
- Author
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Sani Y. Harouna-Mayer, Songsheng Tao, ZiZhou Gong, Martin v. Zimmermann, Dorota Koziej, Ann-Christin Dippel, and Simon J. L. Billinge
- Subjects
materials modeling ,nanostructure ,texture ,3d pair distribution functions ,real-space pole figures ,real-space fiber plots ,fourigui ,Crystallography ,QD901-999 - Abstract
An approach is described for studying texture in nanostructured materials. The approach implements the real-space texture pair distribution function (PDF), txPDF, laid out by Gong & Billinge {(2018). arXiv:1805.10342 [cond-mat]}. It is demonstrated on a fiber-textured polycrystalline Pt thin film. The approach uses 3D PDF methods to reconstruct the orientation distribution function of the powder crystallites from a set of diffraction patterns, taken at different tilt angles of the substrate with respect to the incident beam, directly from the 3D PDF of the sample. A real-space equivalent of the reciprocal-space pole figure is defined in terms of interatomic vectors in the PDF and computed for various interatomic vectors in the Pt film. Furthermore, it is shown how a valid isotropic PDF may be obtained from a weighted average over the tilt series, including the measurement conditions for the best approximant to the isotropic PDF from a single exposure, which for the case of the fiber-textured film was in a nearly grazing incidence orientation of ∼10°. Finally, an open-source Python software package, FouriGUI, is described that may be used to help in studies of texture from 3D reciprocal-space data, and indeed for Fourier transforming and visualizing 3D PDF data in general.
- Published
- 2022
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