Figure 5
Ab-initio molecular dynamics simulations based on analyzed compositions. Glass #1 was not simplified, and glasses #2–#6 were simplified to obtain reasonable computation times. Glass #4 was also run without simplification to assess the validity of the simplification assumption (shown as the second #4 column). The AIMD results showed a more connected glass network at higher Fe2O3 contents via an increasing fraction of bridging oxygen species (P–O–P, Fe–O–Fe, and P–O–Fe) with a corresponding decreasing fraction of non-bridging oxygen species (P–O–x and Fe–O–x) as a function of Fe2O3 content for Series A glasses with fixed P2O5 at 45 mol% and (55-XFe2O3) mol% CuO and for Series B glasses with fixed CuO at 42 mol% and (58-XFe2O3) mol% P2O5.
