Original scientific paper
https://doi.org/10.15255/KUI.2020.032
Phenomenal Simulation Modelling of X-Ray Diffraction Patterns of Pyrite Ash Bioprocessed in Acetobacter aceti Contained Media
Yakup Ermurat
orcid.org/0000-0002-0159-5283
; Bolu Abant İzzet Baysal University, Department of Chemical Engineering, Bolu, Turska
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 (βi) 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, Imax and tails comparable to the experimental peak.
This work is licensed under a Creative Commons Attribution 4.0 International License.
Keywords
x-ray diffraction pattern; crystallite size and strain broadening; FWHM investigation; profiling modelling; pattern simulation; pyrite ash; <i>Acetobacter aceti</i>
Hrčak ID:
250596
URI
Publication date:
24.1.2021.
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