Molecular Dynamics Investigation of Na₂O-B₂O₃ Glasses

A Comparison with X-Ray Diffraction Studies

Abstract

The structures of boron oxide and sodium borate glasses, simulated by a molecular dynamics (MD) method, were analyzed in detail in comparison with X-ray diffraction data. There is good agreement between the MD-calculated and observed s·i(s) and g(r) (PCF) curves for 0.25Na₂O⋅0.75B₂O₃ and 0.33Na₂O⋅0.67B₂O₃ glasses. It suggests that the structures of glasses satisfy the random network model. On the other hand, the MD-calculated g(r) curve for B₂O₃ glass agrees with that of B₂O₃ melt rather than that of glass.