Structural and dynamic properties of soda–lime–silica in the liquid phase

Soda–lime–silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and deformation effects. They allowed us to study the structure and...

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Bibliographic Details
Published in:The Journal of chemical physics 2020-12, Vol.153 (21), p.214505-214505
Main Authors: Serva, Alessandra, Guerault, Allan, Ishii, Yoshiki, Gouillart, Emmanuelle, Burov, Ekaterina, Salanne, Mathieu
Format: Article
Language:English
Subjects:
Bonding strength
Calcium ions
Chemical Physics
Deformation effects
Diffusion rate
Lime
Liquid phases
Molecular dynamics
Physics
Properties (attributes)
Silica glass
Silicon dioxide
Sodium
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Summary:Soda–lime–silica is a glassy system of strong industrial interest. In order to characterize its liquid state properties, we performed molecular dynamics simulations employing an aspherical ion model that includes atomic polarization and deformation effects. They allowed us to study the structure and diffusion properties of the system at temperatures ranging from 1400 K to 3000 K. We show that Na+ and Ca2+ ions adopt a different structural organization within the silica network, with Ca2+ ions having a greater affinity for non-bridging oxygens than Na+. We further link this structural behavior to their different diffusivities, suggesting that escaping from the first oxygen coordination shell is the limiting step for the diffusion. Na+ diffuses faster than Ca2+ because it is bonded to a smaller number of non-bridging oxygens. The formed ionic bonds are also less strong in the case of Na+.
ISSN:0021-9606
1089-7690
DOI:10.1063/5.0029702