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Title: Mg K-Edge XANES Spectra in Crystals and Oxide Glasses: Experimental vs. Theoretical Approaches

Abstract

Experimental Mg K-edge XANES spectra were obtained for crystals and synthetic glasses. To interpret the experiments, two different ab initio XANES calculation methods were employed. The first one is based on multiple-scattering calculations and muffin-tin potentials (FEFF package). The second uses a plane-wave basis set, norm-conserving pseudo-potentials, periodic boundary conditions. The resulting calculations for reference models with three different Mg coordinations are used to derive the best way to analyze the experimental XANES spectra for the glasses.

Authors:
;  [1];  [2];  [1];  [3];  [4]; ;  [5]
  1. Laboratoire des Geomateriaux, Universite de Marne La Vallee, 5 bd Descartes 77454 Marne la Vallee (France)
  2. IMPMC, Universite Pierre et Marie Curie (Paris 6), Campus de Boucicaut, 140 rue de Lourmel, 75015 Paris (France)
  3. (USM 201), Museum National d'Histoire Naturelle, CNRS UMR 7160, 61 rue Buffon, 75005 Paris (France)
  4. (United States)
  5. CNRS UR1 Soleil, BP 48, 91192 Gif sur Yvette (France)
Publication Date:
OSTI Identifier:
21054600
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 882; Journal Issue: 1; Conference: XAFS13: 13. international conference on X-ray absorption fine structure, Stanford, CA (United States), 9-14 Jul 2006; Other Information: DOI: 10.1063/1.2644482; (c) 2007 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; ABSORPTION SPECTROSCOPY; BOUNDARY CONDITIONS; CALCULATION METHODS; COMPUTER CALCULATIONS; CRYSTAL STRUCTURE; CRYSTALS; GLASS; MAGNESIUM; MUFFIN-TIN POTENTIAL; MULTIPLE SCATTERING; OXIDES; PERIODICITY; WAVE PROPAGATION; X-RAY SPECTROSCOPY

Citation Formats

Trcera, Nicolas, Rossano, Stephanie, Cabaret, Delphine, Farges, Francois, Laboratoire de Mineralogie, Department of Geological and Environmental Sciences, Stanford University, Flank, Anne-Marie, and Lagarde, Pierre. Mg K-Edge XANES Spectra in Crystals and Oxide Glasses: Experimental vs. Theoretical Approaches. United States: N. p., 2007. Web. doi:10.1063/1.2644482.
Trcera, Nicolas, Rossano, Stephanie, Cabaret, Delphine, Farges, Francois, Laboratoire de Mineralogie, Department of Geological and Environmental Sciences, Stanford University, Flank, Anne-Marie, & Lagarde, Pierre. Mg K-Edge XANES Spectra in Crystals and Oxide Glasses: Experimental vs. Theoretical Approaches. United States. doi:10.1063/1.2644482.
Trcera, Nicolas, Rossano, Stephanie, Cabaret, Delphine, Farges, Francois, Laboratoire de Mineralogie, Department of Geological and Environmental Sciences, Stanford University, Flank, Anne-Marie, and Lagarde, Pierre. Fri . "Mg K-Edge XANES Spectra in Crystals and Oxide Glasses: Experimental vs. Theoretical Approaches". United States. doi:10.1063/1.2644482.
@article{osti_21054600,
title = {Mg K-Edge XANES Spectra in Crystals and Oxide Glasses: Experimental vs. Theoretical Approaches},
author = {Trcera, Nicolas and Rossano, Stephanie and Cabaret, Delphine and Farges, Francois and Laboratoire de Mineralogie and Department of Geological and Environmental Sciences, Stanford University and Flank, Anne-Marie and Lagarde, Pierre},
abstractNote = {Experimental Mg K-edge XANES spectra were obtained for crystals and synthetic glasses. To interpret the experiments, two different ab initio XANES calculation methods were employed. The first one is based on multiple-scattering calculations and muffin-tin potentials (FEFF package). The second uses a plane-wave basis set, norm-conserving pseudo-potentials, periodic boundary conditions. The resulting calculations for reference models with three different Mg coordinations are used to derive the best way to analyze the experimental XANES spectra for the glasses.},
doi = {10.1063/1.2644482},
journal = {AIP Conference Proceedings},
number = 1,
volume = 882,
place = {United States},
year = {Fri Feb 02 00:00:00 EST 2007},
month = {Fri Feb 02 00:00:00 EST 2007}
}