Structural investigation of NaPO3 glass using molecular dynamics simulation

A molecular dynamics (MD) study of sodium phosphate glass was performed in order to determine the short range structure. The structure of the glass wa s analysed and the results compared to those found experimentally using X-r ay diffraction. The results from the simulation revealed two phosphorus-oxy gen interatomic bond distances as well as a predominance of Q(2) species wh ich is in agreement;with what is expected from the metaphosphate glass stru cture, The local environment of the sodium ion of the simulated glass was f ound to be different from that observed in a sodium disilicate glass. This can be explained by the higher degree of cross-linking within the silicate structure.