A structural investigation of Mg(PO3)2, Zn(PO3)2 and Pb(PO3)2 glasses using molecular dynamics simulation

(Note: The full text of this document is currently only available in the PDF Version )

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


An investigation into the structure of three metaphosphate glasses, Mg(PO3)2, Zn(PO3)2 and Pb(PO3)2, using molecular dynamics simulations is presented. The phosphate network was found to consist of long linear chains of PO4 tetrahedral units. This type of structure exists in the three metaphosphate glasses, indicating that the cation modifier has little effect on the structure of the phosphate backbone. A study of the metal networks revealed that the modifier's field strength plays a significant role in determining the short range order of the metal ions. The results indicate that the lead ion occupies several different environments compared with those occupied by the magnesium or zinc ions.


  1. F. C. Rapp, in Handbook of Laser Science and Technology Volume 5, Optical Materials, CRC Press, Boca Raton, FL, 1987, p. 339 Search PubMed.
  2. N. Neuroth, Opt. Eng., 1987, 26, 96 CAS.
  3. S. W. Martin, Eur. J. Solid State Inorg. Chem., 1991, 28, 163 CAS.
  4. U. Hoppe, G. Walter, R. Kranold, D. Stachel and A. Barz, J. Non-Cryst. Solids, 1995, 192–193, 28 CrossRef.
  5. T. Kanazawa, J. Non-Cryst. Solids, 1982, 52, 187 CAS.
  6. H. Kawazoe, J. Non-Cryst. Solids, 1980, 42, 281 CAS.
  7. W. Matz, D. Stachel and E. A. Goremychkin, J. Non-Cryst. Solids, 1988, 101, 80 CAS.
  8. E. Matsubara, K. Sugiyama, Y. Waseda, M. Ashizuka and E. Ishida, J. Mater. Sci. Lett., 1989, 12, 14.
  9. S. K. Mitra, Philos. Mag. B, 1982, 45(5), 529 Search PubMed.
  10. S. K. Mitra and R. W. Hockney, Philos. Mag. B, 1983, 48(2), 151 Search PubMed.
  11. L. Verlet, Phys. Rev., 1967, 159(1), 98 Search PubMed.
  12. C. A. Elyard, P. L. Bayton and H. Rawson, Glasstechn. Ber., 1959, 6, 36 Search PubMed.
  13. A. G. Nord and K. B. Lindberg, Acta Chem. Scand., Ser. A, 1975, 29(1), 1.
  14. M. T. Avenbuch-Pouchot, A. Durif and M. Bagieu-Beucher, Acta Crystallogr., Sect. C, 1983, 39, 25 CrossRef.
  15. T. E. Faber and J. M. Ziman, Philos. Mag., 1965, 11, 153 Search PubMed.
  16. A. Musino, G. Pashina, G. Piccaluga and G. Pinna, J. Non-Cryst. Solids, 1994, 177, 97 CrossRef.
  17. M. Bionducci, G. Licheri, A. Musino, G. Nvarra, G. Piccaluga and G. Pinna, Z. Naturforsch., Teil A, 1996, 51, 1209 CAS.
  18. R. Gresch, W. Muller-Warmuth and H. Dutz, J. Non-Cryst. Solids, 1979, 34, 127 CAS.
  19. B. C. Sales, R. S. Ramsey, J. B. Bates and L. A. Boatner, J. Non-Cryst. Solids, 1986, 87, 137 CAS.
  20. C. Nelson, T. Furukawa and W. B. White, Mater. Res. Bull., 1983, 18, 959 CAS.
  21. R. E. Tischer, J. Chem. Phys., 1968, 48(9), 4291 CAS.
  22. G. H. Sigel, Jr., J. Phys. Chem. Solids, 1971, 32, 2373.
  23. D. F. Mullica, H. O. Perkins, D. A. Grossie, L. A. Boatner and B. C. Sales, J. Solid State Chem., 1986, 62, 371 CAS.
  24. R. K. Brow, D. R. Tallant, S. T. Myers and C. C. Phifer, J. Non-Cryst. Solids, 1995, 191, 45 CrossRef CAS.