https://doi.org/10.15255/KUI.2020.032
Published: Kem. Ind. 70 (1-2) (2021) 29–38
Paper reference number: KUI-32/2020
Paper type: Original scientific paper
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Phenomenal Simulation Modelling of X-Ray Diffraction Patterns of Pyrite Ash Bioprocessed in Acetobacter aceti Contained Media

Y. Ermurat

Abstract

Phenomenal profiling functions were applied for the simulation of an X-ray diffraction (XRD) pattern of pyrite ash bioprocessed in Acetobacter aceti contained growth media. The full width at half maximum (FWHM) values were estimated for each pattern of pyrite ash, and the Bragg equation was used to determine the atomic layer spacing, as well crystallite size and strain broadening were accomplished by applications of Scherrer and Williamson-Hall equations. Errors in line broadening were correlated with the FWHM equations of the generalised profiling functions, and the microstrain (ε) was estimated with the relation between the integral breadth (β_i) and cosθ. Furthermore, the XRD pattern of a discrete peak was 3D simulated using Gaussian, Lorentzian, Pearson VII, pseudo-Voigt, and Voigt functions. The Gaussian function with a round top peak was designated the most suitable profile simulation by offering the maximum peak height, I_max and tails comparable to the experimental peak.

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Keywords

x-ray diffraction pattern, crystallite size and strain broadening, FWHM investigation, profiling modelling, pattern simulation, pyrite ash, Acetobacter aceti