Volume 49, Number 5, March I 2000
|Page(s)||597 - 602|
|Section||Condensed matter: structure, mechanical and thermal properties|
|Published online||01 September 2002|
EXAFS and Molecular Dynamics combined study of glass. New insight into site significance in silicate glasses
Laboratoire de Minéralogie-Cristallographie,
CNRS-Universités Paris VI-VII-IPGP
Tour 16 Case 115, 4 place Jussieu, 75252 Paris Cedex 05, France
2 Laboratório Nacional de Luz Síncrotron CP 6192, 13083-970 Campinas, São Paulo, Brazil
3 CEA-Valrho - BP 171, 30207 Bagnols sur Cèze Cedex, France
4 Vetrotex International - 767 quai des Allobroges, BP 929 F-73009 Chambéry Cedex, France
5 INFM and Dipartimento di Fisica, Università degli studi dell'Aquila 67010 Coppito, L'Aquila, Italy
Accepted: 13 December 1999
A new and coherent view of the local environment of Fe2+ in silicate glasses is derived from a combined study by EXAFS and Molecular Dynamics simulation. Iron is located in distorted sites, whose geometry varies continuously from a tetrahedron to a triangular bipyramid. Iron polyhedra are apex-connected to the silicate network, while edge-linked to each other, matching with a random distribution of iron in the glass. Fe2+ does not have the significance of a network-forming element. Its local structure results from the freezing of dynamical exchange processes occurring in the liquid.
PACS: 61.43.Fs – Glasses / 61.10.Ht – X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc / 61.43.Bn – Structural modeling: serial-addition models, computer simulation
© EDP Sciences, 2000
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