Hostname: page-component-cd9895bd7-q99xh Total loading time: 0 Render date: 2024-12-27T03:24:57.406Z Has data issue: false hasContentIssue false
  • English
  • Français

A Semi-Empirical Methodology to Study Bulk Silica System

Published online by Cambridge University Press:  10 February 2011

Ai Chen  and
L. René Corrales
Ai Chen
Affiliation:
Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, Richland, WA 99352
L. René Corrales
Affiliation:
Pacific Northwest National Laboratory is a multiprogram national laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy.
Get access

Abstract

A semi-empirical methodology [1,2] developed to model and simulate covalently bonded networked systems is modified to study the heteroatomic mixtures of silica. This methodology is capable of grasping the essential qualitative and quantitative features of the coupling between the electronic coordinates and the geometric structure. The methodology is used to simulate and to probe the structural and thermodynamic properties of the bulk crystalline, amorphous solid and the melt states of silica.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 408: Symposium P – Materials Theory, Simulations, and Parallel Algorithms , 1995 , 61
Copyright
Copyright © Materials Research Society 1996

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

1. Chen, A. and Corrales, L.R., J. Chem. Phys. submitted, (1995).Google Scholar
2. Corrales, L.R. and Rossky, P.J., Chem, Phys. Lett. 194, p. 363 (1992).Google Scholar
3. Samthein, J., Pasquarello, A., and Car, R., Phys. Rev. Lett. 74, p. 4682 (1995).Google Scholar
4. Allan, D.C. and Teter, M.P., Phys. Rev. Lett. 59, p. 1136 (1987).Google Scholar
5. Hoffman, R., J. Chem. Phys. 39, p. 1397 (1963).Google Scholar
6. Kaplan, I.C., Theory of Molecular Interactions, (Elsevier, Amsterdam, 1986).Google Scholar
7. Levine, I.N., Quantum Chemistry, 2nd Ed., (Allyn and Bacon, Boston, 1974); M.J.S. Dewar and M.L. McKee, J. Comput. Chem. 4, p.84 (1983).Google Scholar
8. Ballhausen, C.J. and Gray, H.J., Molecular Orbital Theory, (Benjamin, New York, 1965).Google Scholar
9. Peterson, K.A., Pacific Northwest National Laboratory, Private communication.Google Scholar
10. Mozzi, R.L. and Warren, B.E., J. AppI. Cryst. 2, p. 164 (1969).Google Scholar
11. Wright, A.C. and Sinclair, R.N. in The Physics of SiO2 and its Interfaces, edited by Pantelides, S.T., (Pergamon Press, 1978).Google Scholar
12. Johnson, P.A.B., Wright, A.C., and Sinclair, R.N., J. Non-Cryst. Solids, 58, p. 109 (1983).Google Scholar
13. Grimley, D.I., Wright, A.C., and Sinclair, R.N., J. Non-Cryst. Solids, 119, p.49 (1990).Google Scholar
14. Misawa, M., Price, D.L. and Suzuki, K., J. Non-Crystalline Solids, 37, p.85 (1980).Google Scholar
15. Waseda, Y., The Structure of Non-Crystalline Materials, (McGraw-Hill, 1980).Google Scholar
16. Dupree, R. and Pettifer, R.F., Nature (London), 308, p.523 (1991).Google Scholar
17. Konnert, J.H. and Karle, J., Acta Cryst. A 29, p. 702 (1973).Google Scholar
18. Valle, R.F. Della and Andersen, H.C., J. Chem. Phys. 97, p.2682 (1992).Google Scholar
19. Stout, N.D. and Piwinskii, A.J., High Temp. Sci. 15, p.275 (1982).Google Scholar