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X-RAY ABSORPTION NEAR-EDGE SPECTROSCOPY FOR DIAGNOSTICS OF 3D LOCAL ATOMIC STRUCTURE OF GEOLOGICAL MATERIALS

Antonina Kravtsova, Soldatov A.V., Andrew Berry

First published: 2017-06-20https://doi.org/10.5593/sgem2017/11/s01.090View metrics

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 пїЅfingerprintпїЅ 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.

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Title
X-RAY ABSORPTION NEAR-EDGE SPECTROSCOPY FOR DIAGNOSTICS OF 3D LOCAL ATOMIC STRUCTURE OF GEOLOGICAL MATERIALS
Authors
Antonina Kravtsova, Soldatov A.V., Andrew Berry
Proceedings
SGEM International Multidisciplinary Scientific GeoConference EXPO Proceedings; 17th International Multidisciplinary Scientific GeoConference SGEM2017, Science and Technologies in Geology, Exploration and Mining
Publisher
STEF92 Technology
Year
2017
Pages
711-718
SWS Citekey
Kratsova20171711718
ISSN
1314-2704
ISBN
978-619-7105-98-8
Language
en
Publication type
Conference Paper
Keywords
geological materials3D local atomic structureX-ray absorption near-edge structure (XANES) spectroscopycomputer modeling.
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