Molecular dynamics simulation of SiO2+B2O3+Na2O+ZrO2 glass

A complex oxide glass involving four different oxide species was modeled using pair potentials completed by some three-body terms. The numerical model developed combines the major nuclear waste glass oxides (SiO2, B2O3, Na2O, ZrO2) and maintains the same percentages of network formers and modifiers as in the actual glass. An overall correct structure was obtained. The model presents satisfactory agreement with experimental density, thermal expansion coefficient, diffusion of Na and a correct order of magnitude for viscosity.