Structural investigation of NaPO3 glass using molecular dynamics simulation

Citation
A. Speghini et al., Structural investigation of NaPO3 glass using molecular dynamics simulation, PCCP PHYS C, 1(1), 1999, pp. 173-177
Citations number
23
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
1
Issue
1
Year of publication
1999
Pages
173 - 177
Database
ISI
SICI code
1463-9076(19990101)1:1<173:SIONGU>2.0.ZU;2-H
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 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.