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A semi-quantitative approach to derive the electric field gradient, applied to synthetic fayalite, alpha -Fe (sub 2) SiO (sub 4) ; a reappraisal

Werner Lottermoser, Sven-Ulf Weber, Michael Grodzicki, Armin Kirfel and Georg Amthauer
A semi-quantitative approach to derive the electric field gradient, applied to synthetic fayalite, alpha -Fe (sub 2) SiO (sub 4) ; a reappraisal (in The 7th European conference on Mineralogy and spectroscopy, Monika Koch-mueller (editor), Michael Fechtelkord (editor), Vladimir Khomenko (editor) and Sergio Speziale (editor))
European Journal of Mineralogy (September 2012) 24 (5): 791-797

Abstract

Experimental and calculated structure factors from a previous synchrotron diffraction measurement on synthetic fayalite have been converted by an inverse Fourier transformation to difference electron (deformation) densities (DED). These were processed in a revised 3D-display program giving hyperareas of DED floating in space around the iron positions M1 and M2 within the fayalite unit-cell and spanning a cluster size of 6 and 4 Aa, respectively. These relatively wide limits are due to the different site symmetries and had been proposed by earlier DFT (density functional theory) calculations. From the different hyperareas the supposed charges were integrated in space and processed to electric field gradients (EFG) on M1 and M2 using a point-charge model. The two EFGs were compared with respect to the system of crystallographic axes with those obtained from published single-crystal Mossbauer measurements (experimental EFGs), yielding excellent agreement within + or -5 degrees and surpassing even the DFT results. This study reports the procedure and the conditions of success of the underlying semi-quantitative method, which is halfway between theory (DFT) and experiment (diffractometry) and is promising valuable results on many other compounds. The term "nanoscope" for the graphical representation may be justified due to its high spatial resolution.


ISSN: 0935-1221
EISSN: 1617-4011
Serial Title: European Journal of Mineralogy
Serial Volume: 24
Serial Issue: 5
Title: A semi-quantitative approach to derive the electric field gradient, applied to synthetic fayalite, alpha -Fe (sub 2) SiO (sub 4) ; a reappraisal
Title: The 7th European conference on Mineralogy and spectroscopy
Author(s): Lottermoser, WernerWeber, Sven-UlfGrodzicki, MichaelKirfel, ArminAmthauer, Georg
Author(s): Koch-mueller, Monikaeditor
Author(s): Fechtelkord, Michaeleditor
Author(s): Khomenko, Vladimireditor
Author(s): Speziale, Sergioeditor
Affiliation: University of Salzburg, Department of Materials Engineering and Physics, Salzburg, Austria
Affiliation: Deutsches GeoForschungsZentrum, Helmholtz-Zentrum Potsdam, Potsdam, Germany
Pages: 791-797
Published: 201209
Text Language: English
Publisher: Schweizerbart'sche Verlagsbuchhandlung (Naegele u. Obermiller), Stuttgart, Germany
Meeting name: The 7th European conference on Mineralogy and spectroscopy
Meeting location: Potsdam, DEU, Germany
Meeting date: 20110904Sept. 4-7, 2011
References: 30
Accession Number: 2012-086342
Categories: General mineralogy
Document Type: Serial Conference document
Bibliographic Level: Analytic
Illustration Description: illus. incl. 1 table
Secondary Affiliation: Ruhr-Universitaet Bochum, DEU, GermanyUniversity of Technology, DEU, GermanyUniversity of Bonn, DEU, Germany
Country of Publication: Germany
Secondary Affiliation: GeoRef, Copyright 2017, American Geosciences Institute. Abstract, copyright, Schweizerbart'sche Verlagsbuchhandlung. Reference includes data from GeoScienceWorld, Alexandria, VA, United States
Update Code: 201245
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