Hostname: page-component-745bb68f8f-l4dxg Total loading time: 0 Render date: 2025-01-15T06:48:59.804Z Has data issue: false hasContentIssue false
  • English
  • Français

Molecular Dynamics Modeling of the Structural Failure of Glass

Published online by Cambridge University Press:  28 February 2011

Joseph H. Simmons  and
Charles J. Montrose
Joseph H. Simmons
Affiliation:
University of Florida, Gainesville, FL 32611
Charles J. Montrose
Affiliation:
Catholic University of America, Washington, DC 20064
Get access

Abstract

Molecular Dynamics (MD) methods for modeling the structure and kinetic behavior of ceramics and glasses are reviewed and discussed while emphasizing the effect of various potential functions on the structure developed and the relevance of model calculations. Two dynamic experiments from the authors’ research are used as examples of modeling technique and interpretation of results. In the first, a Lennard-Jones force function is used to model the behavior of viscous liquids under large deformations. In the second, the brittle response of amorphous SiO2 modeled with an ionic Born-Mayer-Huggins interparticle potential is investigated at very high deformation rates. A comparison of results with experiment show the limitations and the great promise of the MD approach.

Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 73: Symposium H – Better Ceramics Through Chemistry II , 1986 , 507
Copyright
Copyright © Materials Research Society 1986

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. Levesque, D., Verlet, L. and Kurkijarvi, J., “Computer Experiments on Classical Fluids,” Phys. Rev A 7, 1690–1700 (1973); also W. G. Hoover, A. J. C. Ladd, R. B. HTckman, ”Bulk Viscosity Via Non- Equilibrium and Equilibrium Molecular Dynamics,” Phys. Rev. A 21, 1756–60 (1980).Google Scholar
2. Holian, B. L., “Cell Model Prediction of Melting of a Lennard-Jones Solid,” Phys. Rev. B 22, 1394–1404 (1980).Google Scholar
3. Soules, T. F. and Busbey, , “Sodium Diffusion in Alkali Silicate Glass by Molecular Dynamics,” J. Chem. Phys. 75, 969–975 (1981); also T. F. Soules and A. K. Varshneya, “Molecula-F-Dynamics Calculations of a Sodium Borosilicate Glass Structure,” J. Am. Ceram. Soc. 64, 145–150 (1981).Google Scholar
4. Angell, C. A. and Cheeseman, P., “Molecular Dynamics Studies of the Vitreous State: Simple Ionic Systems and Silica,” J. Chem Phys. 65, 1565–77, (1976); also T. F. Soules, “MD Calculations of Glass Structure and Diffusion in Glass.” J. Non Crystalline Solids 49, 29–52 (1982).Google Scholar
5. Angell, C. A., “Structure and Dynamics of Inorganic Fluoride Glasses by Ion Dynamics Calculations,” presented at the Amer. Ceram. Soc. Annual, Cincinatti, 1982, Bull. Amer. Ceram. Soc. 61, 376 (1982). S. A. Brawer and M. J. Weber, “MD Simulations of–the Structure oi Rare-Earth Doped Beryllium Fluoride Glass,” J. Chem. Phys. 75, 3522–41 (1981).Google Scholar
6. Heyes, D. M., Kim, J. J., Montrose, C. J. and Litovitz, T. A., Non- Linear Shear Stress Effects in Simple Liquids, An MD Study,” J. Chem. Phys. 73, 3987–3996 (1980); also D. M. Heyes, C. J. Montrose and T. A. Liftvitz, “Viscoelastic Shear Thinning of Liquids, An MD Study,” to be published in J. Chem. Soc. Faraday Trans. II.Google Scholar
7. Simmons, J. H., Mohr, R. K. and Montrose, C. J., “Non-Newtonian Viscous Flow in Glass,” J. Appl. Phys. 53, 4075–4080 (1982).Google Scholar
8. Simmons, J. H., Mohr, R. K. and Montrose, C. J. “Viscous Failure of Glass at High Shear Rates,” J. de Physique C9, 439–442 (1982).Google Scholar
9. Ochoa, R. and Simmons, J. H., “High Strain Rate Effects on the Structure of a Simulated Silica Glass,” J. Non-Crystalline Solids 75, 413–418 (1985).Google Scholar
10. Hadley, D.W. and Ward, I. M., Rep. Prog. Phys. 38, 1143 (1975).CrossRefGoogle Scholar
11. Li, J. H. and Uhlmann, D. R., J. Non-CrystallineSolids 3, 127 (1970).Google Scholar
12. Sacks, M. D. and Sheu, R. S., “Rheological CharacterTzation During Sol-Gel Transition,” 2nd Int. Conf. on Ultrastructure Processing of Ceramics, Glasses and Composites, John Wiley (to be published).Google Scholar