GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials
Collins, Brian A.
Oosterhout, Stefan D.
Toney, Michael F.
KAUST DepartmentMaterial Science and Engineering Program
Physical Science and Engineering (PSE) Division
KAUST Solar Center (KSC)
Biological and Environmental Sciences and Engineering (BESE) Division
Permanent link to this recordhttp://hdl.handle.net/10754/663615
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AbstractGrazing-incidence wide-angle X-ray scattering (GIWAXS) has become an increasingly popular technique for quantitative structural characterization and comparison of thin films. For this purpose, accurate intensity normalization and peak position determination are crucial. At present, few tools exist to estimate the uncertainties of these measurements. Here, a simulation package is introduced called GIWAXS-SIIRkit, where SIIR stands for scattering intensity, indexing and refraction. The package contains several tools that are freely available for download and can be executed in MATLAB. The package includes three functionalities: estimation of the relative scattering intensity and the corresponding uncertainty based on experimental setup and sample dimensions; extraction and indexing of peak positions to approximate the crystal structure of organic materials starting from calibrated GIWAXS patterns; and analysis of the effects of refraction on peak positions. Each tool is based on a graphical user interface and designed to have a short learning curve. A user guide is provided with detailed usage instruction, tips for adding functionality and customization, and exemplary files.
CitationSavikhin, V., Steinrück, H.-G., Liang, R.-Z., Collins, B. A., Oosterhout, S. D., Beaujuge, P. M., & Toney, M. F. (2020). GIWAXS-SIIRkit: scattering intensity, indexing and refraction calculation toolkit for grazing-incidence wide-angle X-ray scattering of organic materials. Journal of Applied Crystallography, 53(4). doi:10.1107/s1600576720005476
SponsorsWe would like to thank Profess or Lyudmila Slipchenko forhelp in generating the molecular conﬁgurations in Fig. 20. Wewould like to thank Alex Liebman-Pela´ez and Obaid Alqah-tani for help in testing and debugging the software.