Hostname: page-component-586b7cd67f-r5fsc Total loading time: 0 Render date: 2024-11-29T07:29:29.360Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Dynamics Simulation of Alkali Borate Glass Using Coordination Dependent Potential

Published online by Cambridge University Press:  10 February 2011

Byeongwon Park  and
Alastair N. Cormack
Byeongwon Park
Affiliation:
New York State College of Ceramics at Alfred University, Alfred, NY 14802, [email protected]
Alastair N. Cormack
Affiliation:
New York State College of Ceramics at Alfred University, Alfred, NY 14802, [email protected]
Get access

Abstract

The structure of sodium borate glass was investigated by molecular dynamics simulation using coordination dependent potential model. The simulated alkali borate glass consists of basic units, BO3, triangle, BO4 tetrahedra and structural groups such as boroxol ring and triborate units. The coordination of boron is converted from 3 to 4 by adding alkali oxide.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 455: Symposium T – Glasses and Glass Formers–Current Issues , 1996 , 259
Copyright
Copyright © Materials Research Society 1997

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.)

References

REFERENCES

[1] Huang, C. and Cormack, A. N., J. Chem. Phys., 93, 8180 (1990).Google Scholar
[2] Huang, C. and Cormack, A. N., J. Chem. Phys., 95, 3634 (1991).Google Scholar
[3] Huang, C. and Cormack, A. N., J. Mater. Chem., 2, 281 (1992).Google Scholar
[4] Smith, W., Greaves, G. N., and Gillan, M. J., J. Chem. Phys., 103, 3091 (1995).Google Scholar
[5] Vashishta, P., Kalia, R. K., Jin, W., and Nakano, A., in Diffusion in amorphous materials.Google Scholar
Jain, H. and Gupta, D., Eds.: The Mineral, Metal & Materials Society, 1994, p. 129.Google Scholar
[6] Vessai, B., Amini, M., and Catlow, C. R. A., J. Non-Cryst. Solids, 159, 184 (1993).Google Scholar
[7] Takada, A., Calow, C. R. A., and Price, G. D., J. Phys.: Condens. Matter, 7, 8693 (1995).Google Scholar
[8] Park, B. and Cormack, A. N., presented at The second international conference on borate glasses, crystals & melts, Abingdon, UK, 1996.Google Scholar
[9] Jellison, G. E. and Bray, P. J., J. NOn-Cryst. Solids, 29, 187 (1978).Google Scholar
[10] Feller, S. A., Dell, W. J., and Bray, P. J., J. Non-Cryst. Solids, 51, 21 (1982).Google Scholar
[11] Bray, P. J., J. Non-Cryst. Solids,. 75, 29 (1985).Google Scholar
[12] Griscom, D. L., in Borate Glasses: Structure, Properties. Applications, vol. 12, Materials science research, Pye, L. D., Frechette, V. D., and Kreidl, N. J., Eds. New York: Plenum Press, 1978, p. 11.Google Scholar
[13] Krogh-Moe, J., Phys. Chem. Glasses, 3, 101 (1962).Google Scholar
[14] Jellison, G. E., Feller, S. A., and Bray, P. J., Phys. Chem. Glasses, 19, 52 (1978).Google Scholar
[15] Soules, T. F., J. Chem. Phys., 78, 4032 (1980).Google Scholar
[16] Amini, M., Mitra, S. K., and Hockney, R. W., J. Phys. C: Solid State Phys., 14, 3689 (1981).Google Scholar
[17] Inoue, H., Aoki, N., and Yasui, I., J. Am. Ceram. Soc, 70, 622 (1987).Google Scholar
[18] Xu, Q., Kawamura, K., and Yokokawa, T., J. Non-Cryst. Solids, 104, 261 (1988).Google Scholar
[19] Abramo, M. C. and Pizzimenti, G., J. Non-Cryst. Solids, 85, 233 (1986).Google Scholar
[20] Soppe, W., Marel, C. v. d., Gunsteren, W. F. v., and Hartog, H. W. d., J. Non-Cryst. Solids, 103, 201 (1988).Google Scholar
[21] Verhoef, A. H. and Hartog, H. W. d., J. Non-Cryst. Solids, 146, 267 (1992).Google Scholar
[22] Hirao, K. and Soga, N., J. Am. Ceram. Soc, 68, 515 (1985).Google Scholar
[23] Abramo, M. C., Carini, G., and Pizzimenti, G., J. Phys. C: Solid State Physics, 21, 527 (1988).Google Scholar
[24] Soppe, W., Marel, C. v. d., and Hartog, H. W. d., J. Non-Cryst. Solids, 101, 101 (1988).Google Scholar
[25] Verhoef, A. H. and Hartog, H. W. d., J. Non-Cryst. Solids, 182, 235 (1995).Google Scholar
[26] Takada, A., Catlow, C. R. A., and Price, G. D., J. Phys.: Condens. Matter, 7, 8659 (1995).Google Scholar
[27] Walker, J. R., in Computer simulation of solids, vol. 166, Lecture notes in Physics, Calow, C. R. A. and Mackrodt, W. C., Eds. Berlin: Springer-Verlag, 1982.Google Scholar
[28] Hannon, A. C., Grimley, D. I., Hulme, R. A., Wright, A. C., and Sinclair, R. N., J. Non-Cryst. Solids, 177, 299 (1994).Google Scholar
[29] Johnson, P. A. V., Wright, A. C., and Sinclair, R. N., J. Non-Cryst. Solids, 50, 281 (1982).Google Scholar
[30] Clare, A. C., Etherington, G., Wright, A. C., Weber, M. J., Drawer, S. A., and Kingman, D. D., J. Chem. Phys., 91, 6380 (1989).Google Scholar
[31] Krogh-Moe, J., J. Non-Cryst. Solids, 1, 269 (1969).Google Scholar