TY - GEN
T1 - X-ray absorption near-edge spectroscopy for diagnostics of 3D local atomic structure of geological materials
AU - Kravtsova, Antonina N.
AU - Soldatov, Alexander V.
AU - Berry, Andrew
N1 - Publisher Copyright:
© SGEM2017. All Rights Reserved.
PY - 2017
Y1 - 2017
N2 - 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.
AB - 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.
KW - 3D local atomic structure
KW - Computer modeling
KW - Geological materials
KW - X-ray absorption near-edge structure (XANES) spectroscopy
UR - http://www.scopus.com/inward/record.url?scp=85032474241&partnerID=8YFLogxK
U2 - 10.5593/sgem2017/11/S01.090
DO - 10.5593/sgem2017/11/S01.090
M3 - Conference contribution
SN - 9786197408263
T3 - International Multidisciplinary Scientific GeoConference Surveying Geology and Mining Ecology Management, SGEM
SP - 711
EP - 718
BT - Education and Accreditation in Geosciences; Environmental Legislation, Multilateral Relations And Funding Opportunities
PB - International Multidisciplinary Scientific Geoconference
T2 - 17th International Multidisciplinary Scientific Geoconference, SGEM 2017
Y2 - 29 June 2017 through 5 July 2017
ER -