Abstract
The application of molecular dynamics to the modeling of glasses is reviewed. Several examples are used to illustrate the value of these computer simulations in advancing our understanding of the structure of silicate glasses. The mixed alkali effect is explained in terms of structural variations in going from single alkali to mixed alkali glasses that lead to distinct environments for each type of alkali ion and also result in the smaller alkali ion becoming more tightly bound to the network. Some recent results on the structure of silicate melts are presented, and the relationship between the structures of glass and melt are discussed.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
REFERENCES
Structure, Dynamics, and Properties of Silicate Melts: Reviews in Mineralogy, Stebbins, J.F., McMillan, P.W., and Dingwall, D.B., Eds., Washington, DC: Mineralogical Society of America, 1995, vol. 32.
Van Beest, B.H.W, Kramer, G.J., and van Santen, R.A., Force Fields for Silicas and Aluminophosphates Based on Ab Initio Calculations, Phys. Rev. Lett., 1990, vol. 64, pp. 1955-1958.
Vashista, P., Nagano, A., Kalia, R.K., and Ebbojo, I., Molecular Dynamics Simulation of Covalent Amorphous Insulators on Parallel Computers, J. Non-Cryst. Solids, 1995, vol. 182, pp. 59-67.
Vollmeyr, K., Kob, W., and Binder, K., Cooling-Rate Effects in Amorphous Silica: A Computer-Simulation Study, Phys. Rev. B: Condens. Matter, 1996, vol. 54, pp. 15808-15827.
Stebbins, J.F., Nuclear Magnetic Resonance of Oxide Glasses and Melts, in Structure, Dynamics, and Properties of Silicate Melts: Reviews in Mineralogy, Stebbins, J.F., McMillan, P.W., and Dingwall, D.B., Eds., Washington, DC: Mineralogical Society of America, 1995, vol. 32, ch. 7.
Stebbins, J.F., Effects of Temperature and Composition on Silicate Glass Structure and Dynamics: Si-29 NMR Results, J. Non-Cryst. Solids, 1988, vol. 106, pp. 359-369.
Wright, A.C., Neutron and X-ray Amorphography, in Experimental Techniques in Glass Science, Simmons, C.J. and El-Bayoumi, O., Eds., Westerville: American Ceramics Society, 1993, pp. 205-314.
Yuan, X. and Cormack, A.N., MD Simulated Structures of Soda-Lime-Silica Glass and Its Surface, Ceram. Trans., 1998, vol. 82, pp. 281-286.
Wright, A.C., The Comparison of Molecular Dynamics Simulations with Diffraction Experiments, J. Non-Cryst. Solids, 1993, vol. 159, pp. 264-268.
Warren, B.E. and Biscoe, J., The Structure of Silica Glass by X-ray Diffraction Studies, J. Am. Ceram. Soc., 1938, vol. 21, pp. 49-54.
Warren, B.E. and Biscoe, J., Fourier Analysis of X-ray Patterns of Soda-Silica Glasses, J. Am. Ceram. Soc., 1938, vol. 21, pp. 259-265.
Greaves, G.N., EXAFS and the Structure of Glass, J. Non-Cryst. Solids, 1985, vol. 71, pp. 203-207.
Bockris, J.O'M. and Lowe, D.C., Viscosity and the Structure of Melts, Proc. R. Soc., 1954, vol. A226, pp. 423-435.
Bockris, J.O'M., Mackenzie, J., and Kitchener, J.A., Viscous Flow in Silica and Binary Liquid Silicates, Trans. Faraday Soc., 1955, vol. 51, pp. 1734-1748.
Cao Y. and Cormack A.N., A Structural Model for Interpretation of an Anomaly in Alkali Aluminosilicate Glasses at Al/Alkali = 0.2-0.4, in Diffusion in Amorphous Materials, Jain, H. and Gupta, D., Eds., Warrendale, PA: TMS, 1994, pp. 137-152.
Dirken, P.J., Kohn, S.C., Smith, M.E., and van Eck, E.R.H., Complete Resolution of Si-O-Si and Si-O-Al Fragments in an Aluminosilicate Glass by 17O Multiple Quantum Magic Angle Spinning NMR Spectroscopy, Chem. Phys. Lett., 1997, vol. 266, pp. 68-71.
LaCourse, W.C. and Cormack, A.N., Glasses with Transitional Structures, Ceram. Trans., 1998, vol. 2, pp. 273-280.
Lapp, J.C. and Shelby, J.E., The Mixed Alkali Effect in Lithium-Sodium Aluminosilicate Glasses, J. Non-Cryst. Solids, 1987, vols. 95-96, pp. 889-896.
Huang, C. and Cormack, A.N., Computer Simulation Studies of the Structure and Transport Properties of Alkali Silicate Glasses, in The Physics of Non-Crystalline Solids, Pye, L.D., LaCourse, W.C., and Stevens, H.J., Eds., London: Taylor and Francis, 1991, pp. 31-37.
Balasubramanian, S. and Rao, K.J., Preferential Paths in Alkali Ion Migration and the Mixed Alkali Effect in Silicate Glasses, J. Chem. Phys., 1993, vol. 97, pp. 8836-8838.
Smith, W., Forester, T.R., Greaves, G.N., Hayter, S., and Gillan, M.J., Molecular Dynamics Simulation of Alkali-Metal Diffusion in Alkali-Metal Disilicate Glasses, J. Mater. Chem., 1997, vol. 7, pp. 331-336.
Cormack, A.N. and Cao, Y., Molecular Dynamics of Silicate Glasses, Mol. Eng., 1996, vol. 6, pp. 183-227.
Inman, J.N., Bentley, J.L., and Houde-Walter, S.W., Modeling Ion-Exchanged Glass Photonics: The Modi-fied Quasi-Chemical Diffusion Coefficient, J. Non-Cryst. Solids, 1995, vol. 191, nos. 1-2, pp. 209-215.
Park, B. and Cormack, A.N., Molecular Dynamics Simulations of Structural Changes in Mixed Alkali (Li-K) Silicate Glasses, J. Non-Cryst. Solids, 1999, vol. 255, pp. 112-121.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Cormack, A.N., Yuan, X. & Park, B. Molecular Dynamics Simulations of Silicate Glasses and Melts. Glass Physics and Chemistry 27, 28–36 (2001). https://doi.org/10.1023/A:1009555719885
Issue Date:
DOI: https://doi.org/10.1023/A:1009555719885