Calculation of total scattering from a crystalline structural model based on experimental optics parameters
| Autor: | Takashi Kozaki, Satoru Ohuchi, Osami Sakata, Koji Ohara, Yukihiro Umetani, Satoshi Hiroi, Emiko Igaki |
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| Rok vydání: | 2019 |
| Předmět: |
Diffraction
0303 health sciences Materials science Scattering Atomic form factor Resolution (electron density) Pair distribution function Synchrotron radiation 02 engineering and technology 021001 nanoscience & nanotechnology Research Papers General Biochemistry Genetics and Molecular Biology Computational physics 03 medical and health sciences symbols.namesake Fourier transform symbols 0210 nano-technology Structure factor 030304 developmental biology |
| Zdroj: | J Appl Crystallogr |
| ISSN: | 0021-8898 |
| Popis: | Total scattering measurements enable understanding of the structural disorder in crystalline materials by Fourier transformation of the total structure factor, S(Q), where Q is the magnitude of the scattering vector. In this work, the direct calculation of total scattering from a crystalline structural model is proposed. To calculate the total scattering intensity, a suitable Q-broadening function for the diffraction profile is needed because the intensity and the width depend on the optical parameters of the diffraction apparatus, such as the X-ray energy resolution and divergence, and the intrinsic parameters. X-ray total scattering measurements for CeO2 powder were performed at beamline BL04B2 of the SPring-8 synchrotron radiation facility in Japan for comparison with the calculated S(Q) under various optical conditions. The evaluated Q-broadening function was comparable to the full width at half-maximum of the Bragg peaks in the experimental total scattering pattern. The proposed calculation method correctly accounts for parameters with Q dependence such as the atomic form factor and resolution function, enables estimation of the total scattering factor, and facilitates determination of the reduced pair distribution function for both crystalline and amorphous materials. |
| Databáze: | OpenAIRE |
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