New interaction potentials for borate glasses with mixed network formers
Résumé
We adapt and apply a recently developed optimization scheme used to obtain effective potentials
for aluminosilicate glasses to include the network former boron into the interaction parameter set.
As input data for the optimization, we used the radial distribution functions of the liquid at high
temperature generated by ab initio molecular dynamics simulations, and density, coordination and
elastic modulus of glass at room temperature from experiments. The new interaction potentials are
shown to reproduce reliably the structure, coordination and mechanical properties over a wide
range of compositions for binary alkali borates. Furthermore, the transferability of these new
interaction parameters allows mixing to reliably reproduce properties of various boroaluminate
and borosilicate glasses.
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