Phenomenal Simulation Modelling of X-Ray Diffraction Patterns of Pyrite Ash Bioprocessed in Acetobacter aceti Contained Media

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 (<i>ε</i>) was estimated with the relation between the integral breadth (<i>β</i><sub>i</sub>) and cos<i>θ</i>. 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>I</i><sub>max</sub> and tails comparable to the experimental peak.