Structural investigation of NaPO3 glass using molecular dynamics simulation

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A Speghini, E Sourial, T Peres, G Pinna, M Bettinelli and J A. Capobianco


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.


  1. J. Van Wazer, in Phosphorous and its compounds, Interscience Publishers, New York, 1951, vol. 1 and 2 Search PubMed.
  2. S. W. Martin, Eur. J. Solid State Inorg. Chem., 1991, 28, 163 CAS.
  3. A. Musinu, G. Piccaluga and G. Pinna, J. Phys. Chem., 1996, 100, 12462 CrossRef CAS.
  4. U. Hoppe, D. Stachel and D. Beyer, Phys. Scr., 1995, T57, 122 Search PubMed.
  5. U. Hoppe, J. Non-Cryst. Solids, 1996, 195, 138 CrossRef CAS.
  6. G. Walter, U. Hoppe, T. Baade, R. Kranold and D. Stachel, J. Non-Cryst. Solids, 1997, 217, 299 CrossRef CAS.
  7. G. Cormier, J. A. Capobianco and A. Monteil, J. Non-Cryst. Solids, 1994, 168, 115 CAS.
  8. B. Vessal, J. Non-Cryst. Solids, 1994, 177, 103 CAS.
  9. J. J. Hudgens, R. K. Brow, D. R. Tallant and S. W. Martin, J. Non-Cryst. Solids, 1998, 223, 21 CrossRef CAS.
  10. R. Gresch, W. Müller-Warmuth and H. Dutz, J. Non-Cryst. Solids, 1979, 34, 127 CAS.
  11. R. K. Brow, R. J. Kirkpatrick and G. L. Turner, J. Non-Cryst. Solids, 1990, 116, 39 CrossRef CAS.
  12. K. Suzuki and M. Ueno, J. Phys. (Paris), 1985, 46, C8–216 Search PubMed.
  13. T. Uchino and Y. Ogata, J. Non-Cryst. Solids, 1995, 181, 175 CrossRef CAS.
  14. T. Uchino and Y. Ogata, J. Non-Cryst. Solids, 1995, 191, 56 CrossRef CAS.
  15. A. McAdam, K. H. Jost and B. Beagley, Acta Crystallogr., Sect. B: Struct. Sci., 1968, 24, 1621 CrossRef CAS.
  16. B. P. Feuston and S. H. Garofalini, J. Chem. Phys., 1988, 89, 5818 CrossRef CAS.
  17. D. W. Cruickshank, Acta Crystallogr., 1964, 17, 679 CrossRef CAS.
  18. T. E. Faber and J. M. Ziman, Philos. Mag., 1965, 11, 153 Search PubMed.
  19. U. Hoppe, G. Walter, D. Stachel and A. C. Hannon, Z. Naturforsch., A: Phys. Sci., 1996, 51, 179 CAS.
  20. A. C. Hannon, B. Vessal and J. M. Parker, J. Non-Cryst. Solids, 1992, 150, 97 CAS.
  21. F. Fayon, I. Farnan, C. Bessada, J. Coutures, D. Massiot and J. P. Coutures, J. Am. Chem. Soc., 1997, 119, 6837 CrossRef CAS.
  22. G. Cormier, PhD Thesis, Concordia University, 1993.