SiO2–Na2O–B2O3 density: A comparison of experiments, simulations, and theory

• Comparison of experimental, simulation, and theoretical results on density
• Examine the elementary volume elements of the borate and silicate units via molecular dynamics simulations.
• Compare and contrast elementary volume units from simulations with least-square fits acquired from theory.
• Compare and contrast the fraction of borate and silicate units seen in simulations and estimated by theory.

This paper is devoted to a comparison of experimental, simulation, and theoretical results on the density of SiO2–B2O3–Na2O glasses. It is found that theoretical and simulation densities do compare favorably with experimental values yet simulations give a better estimate of the density of the samples. Furthermore, the structural make-up (i.e. types of borate and silicate units) of the ternary glasses and the volume of the elementary units have also been investigated with simulations and compared to theory. These results are found to compare favorably when R < Rd1R=Na2OB2O3,K=SiO2B2O3andRd1=0.5+0.25K yet variations do exists when R > Rd1. These variations include more Na+ ions attaching to the borate network in simulations than theorized.