Structural investigation of NaPO3 glass using molecular dynamics simulation

Abstract

A molecular dynamics (MD) study of sodium phosphate glass was performed in order to determine the short range structure. The structure of the glass was analysed and the results compared to those found experimentally using X-ray diffraction. The results from the simulation revealed two phosphorus–oxygen interatomic bond distances as well as a predominance of Q² species which is in agreement with what is expected from the metaphosphate glass structure. The local environment of the sodium ion of the simulated glass was found 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.