Hostname: page-component-77c89778f8-cnmwb Total loading time: 0 Render date: 2024-07-16T11:53:01.934Z Has data issue: false hasContentIssue false
  • English
  • Français

Application of a New Three-Body Potential to Vitreous Silica and Sodium Silicate Glasses†

Published online by Cambridge University Press:  28 February 2011

B. P. Feuston ,
R. N. Newell  and
S. H. Garofalini
B. P. Feuston
Affiliation:
Department of Ceramics, College of Engineering, Rutgers University, Piscataway, NJ 08855-0909
R. N. Newell
Affiliation:
Department of Ceramics, College of Engineering, Rutgers University, Piscataway, NJ 08855-0909
S. H. Garofalini
Affiliation:
Department of Ceramics, College of Engineering, Rutgers University, Piscataway, NJ 08855-0909
Get access

Abstract

An empirical three-body potential, suitable for molecular dynamics (MD) simulations, has been developed to model the natural covalency of the Si-O bond in vitreous silica and silicate glass systems. Through the addition of a small directional-dependent three-body term to a previously used modified ionic pair interaction, a narrow distribution of tetrahedral angles and a low concentration of defects were obtained, in good agreement with experiment. The structure of bulk silica resulting from the MD technique also contained a larger average ring size, no edge-sharing tetrahedra, and a calculated static structure factor in good agreement with neutron diffraction results. The simulated sodium silicate glass was also largely improved over previous simulations using pair interactions alone. All silicon atoms were found to be exactly four coordinated while the number of non-bridging oxygen nearly equaled the number of sodium ions present with a reasonable distribution of Qi species.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 141: Symposium T – Atomic Scale Calculations in Materials Science , 1988 , 207
Copyright
Copyright © Materials Research Society 1989

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Footnotes

†

Work supported in part by the Army Research Office, Grant No. DAAL03-86-K-0047

References

1. Rahman, A., Phy. Rev. A 136, 405 (1964).CrossRefGoogle Scholar
2. Woodcodk, L. V., Angell, C. A. and Cheeseman, P., J. Chem. Phys. 65 1565 (1976).Google Scholar
3. Soules, T. F., J. Chem. Phys. 71, 4570 (1979).Google Scholar
4. Garofalini, S. H., J. Chem. Phys. 76, 3189 (1982).Google Scholar
5. Stillinger, F.H. and Weber, T. A., Phys. Rev. B 31, 5262 (1985).CrossRefGoogle Scholar
6. Kluge, M. D. and Ray, J. R., Phy. Rev. B 36, 4234 (1987).Google Scholar
7. Luedtke, W. D. and Landman, U., Phys. Rev. B 37, 4656 (1988).Google Scholar
8. Schneider, M., Schuller, I. and Rahman, A., Phys. Rev. B 36, 1340 (1987).Google Scholar
9. Feuston, B. P., Kalia, R. K. and Vashishta, P., Phys. Rev. B 34, 3910 (1987).Google Scholar
10. Antonio, G., Feuston, B. P., Kalia, R. K. and Vashishta, P., J. Chem. Phys. (1988).Google Scholar
11. Feuston, B. P. and Garofalini, S. H., J. Chem. Phys. 89 5818 (1988).Google Scholar
12. Newell, R. G., Feuston, B. P. and Garofalini, S. H., J. Materials Res. (in press).Google Scholar
13. Garofalini, S. H., “Structure and Bonding in Non-crystalline Solids”, Ed. Walrefen, G. E. and Revesz, A. G., Plenum 1986.Google Scholar
14. Zirl, D. M. and Garofalini, S. H. (unpublished).Google Scholar
15. Mozzi, R. L. and Warren, B. E., J. Appi. Crystallogr. 2, 164 (1969).CrossRefGoogle Scholar
16. Misawa, M., Price, D. L. and Suzuki, K., J. Non-Cryst. Solids 37, 85 (1980).Google Scholar
17. Edwards, A., Army Signal Corp. (private communication).Google Scholar
18. Porai-Koshits, E. A., J. Non-Cryst. Solids 25, 87 (1977).CrossRefGoogle Scholar
19. Jen, J. S. and Kalinowski, M. R., J. Non-Cryst. Solids 38/39, 21 (1979).Google Scholar
20. Bruckner, R., Chun, H. and Goretzki, H., Glastechn. Ber. 51, 1 (1978).Google Scholar
21. Tesar, A. A. and Varshneya, A. K., J. Chem. Phys. 5, 2986 (1987).CrossRefGoogle Scholar
22. Dupree, R., Holland, D. and Williams, D. S., J. Non-Cryst. Solids 81, 185 (1986).Google Scholar
23. Schneider, E., Stebbins, J. F. and Pines, A., J. Non-Cryst. Solids 89 371 (1987).Google Scholar