Molecular structure of amorphous slags : An experimental and numerical approach [Structure moléculaire des laitiers amorphes : approche expérimentale et numérique] Article - Janvier 2021

Domitille Le Cornec, Laurent Cormier, Laurence Galoisy, Benoit Baptiste, Nicolas Trcera, Laurent Izoret, Georges Calas

Domitille Le Cornec, Laurent Cormier, Laurence Galoisy, Benoit Baptiste, Nicolas Trcera, Laurent Izoret, Georges Calas, « Molecular structure of amorphous slags : An experimental and numerical approach [Structure moléculaire des laitiers amorphes : approche expérimentale et numérique]  », Journal of Non-Crystalline Solids, janvier 2021. ISSN 0022-3093

Abstract

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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