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Article Dans Une Revue Journal of Non-Crystalline Solids Année : 2021

Molecular structure of amorphous slags: An experimental and numerical approach

Structure moléculaire des laitiers amorphes : approche expérimentale et numérique

Résumé

This study presents a description of the structure of amorphous slags, with particular attention to the Ca local environment and the medium range arrangement of Ca-sites. Using Ca K-edge X-ray absorption spectroscopy (XANES and EXAFS) and pair distribution function (PDF) as well as numerical modeling combining Molecular Dynamics and Reverse Monte-Carlo, we demonstrate that Ca occurs in a complex environment with a distribution between 6-and 7-coordinated sites. Ca atoms are not distributed randomly within the glass structure: the Ca sites are linked by edges and form a complex percolating sub-network of network-modifying cations. The aluminosilicate network in slags is highly depolymerized with, on average, Q 2.06 arrangements for Si, indicating the predominance of chain-like structural units and Q 2.67 arrangements for Al in more polymerized units crosslinking the Ca-domains. The Ca percolating sub-network forms clusters that may enhance the early dissolution rate of slags in water.
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Dates et versions

hal-03450039 , version 1 (07-11-2022)

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Domitille Le Cornec, Laurent Cormier, Laurence Galoisy, Benoit Baptiste, Nicolas Trcera, et al.. Molecular structure of amorphous slags: An experimental and numerical approach. Journal of Non-Crystalline Solids, 2021, 556, ⟨10.1016/j.jnoncrysol.2020.120444⟩. ⟨hal-03450039⟩
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