THE ROLE OF ATOMIC SCATTERING FACTORS IN DETERMINING THE MINERAL COMPOSITION OF THE BAZHENOV SUITE'S ROCKS

Abstract

For the first time, it was demonstrated, that the use of standard atomic-structural parameters of minerals in X-ray diffraction (XRD) analysis to determine the phase composition in the Bazhenov suite's core is incorrect and most often leads to inaccurate information when calculating their quantitative ratio. In particular, by decomposing the XRD — based quantitative data on the mineral composition of the core of the Bazhenov suite into the main rock-forming oxides and further comparing them with reliable X-ray fluorescence spectrometry (XRF) data, an unsatisfactory convergence between them was established. At the same time, significant differences in the results of XRD and XRF have been shown in terms of oxides of silicon, sodium, magnesium, potassium, and iron, both at large and small mass fractions. It has been found that even with perfect XRD, achieved by optimizing the standard mineral structure parameters (lattice period, crystallite size, crystal lattice microdistortion, absorption coefficient, crystallographic texture, background) and achieving a very high degree of convergence (more than 95%) of experimental and theoretical diffractograms, the differences between oxide forms are still significant. It is shown, that the results of XRD of Bazhenov suite are questioned due to detected inconsistencies in oxide forms. Using the analysis of multiple factors and data from diffractograms of many samples, it has been established that the identified differences are primarily caused by the use of incorrect initial atomic-structure parameters of minerals in modeling. It is shown that rock minerals in the Bazhenov suite are primarily characterized by significant changes in the values of atomic scattering factors and significant displacements of atomic positions in the nodes of the crystal lattice, caused by the action of the high pressures and temperatures in the formation. For the first time, the XRD algorithm that has been developed, is presented and implemented in Bazhenov suite rocks, with consideration of the state of atoms in the analyzed mineral. Furthermore, it was found that the authors XRD approach enables the identification and quantification of the Bazhenov suite minerals with a relatively low content, which are challenging to identify during traditional XRD.