Evidence for symmetric cationic sites in zirconium-bearing oxide glasses
2006; American Physical Society; Volume: 73; Issue: 21 Linguagem: Inglês
10.1103/physrevb.73.214207
ISSN1550-235X
AutoresG. Ferlat, Laurent Cormier, Marie‐Hélène Thibault, Laurence Galoisy, Georges Calas, Jean‐Marc Delaye, D. Ghaleb,
Tópico(s)Advanced Condensed Matter Physics
ResumoThe local environment of Zr in a borosilicate glass has been investigated by combining molecular dynamics (MD) simulations with Zr $K$-edge x-ray absorption spectroscopy (XAS) measurements. Two- and three-body distribution functions in agreement with the experimental data were obtained. The oxygen first neighbors around Zr are found to be narrowly distributed, revealing almost perfectly regular $\mathrm{Zr}{\mathrm{O}}_{6}$ octahedra. Significant three-body contributions (Zr-O-O) to the XAS signal are observed, probing the existence of highly symmetric cationic sites in a glassy network. The ${g}_{\mathrm{Zr}\mathrm{O}}(r)$ first peak derived from the experimental data is narrower than the one given by the MD model, thus providing elements for further improvements of the MD potentials.
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