X-ray absorption near-edge spectroscopy for diagnostics of 3D local atomic structure of geological materials

Abstract

X-ray absorption near-edge (XANES) spectroscopy is an effective modern tool that can provide unique information on local atomic structure (bond lengths and bond angles) of geological materials. To extract such information with high precision from experimental XANES spectra, advanced theoretical analysis based on supercomputer modeling is needed. XANES spectroscopy and computer modeling have been applied to investigate local atomic structure of some terrestrial and extraterrestrials geological materials. XANES identification of garnet from Taman peninsula has been done on the basis of “fingerprint” method. Local atomic structure of Ti-bearing forsterite and hibonite has been analyzed. Comparison of the experimental Ti K-XANES spectra with theoretical those calculated for different structural models obtained on the basis of density functional theory allowed to determine the local structure around titanium impurities in the minerals under study. Show more