A molecular dynamics study of the vibrational spectra of silica polyamorphs

Molecular Simulation

Volumn 20, Issue 1-2, 1997, Pages 41-61

  Guillot, Bertrand ^a   Guissani, Yves ^a  

^a UNIVERSITÉ PIERRE ET MARIE CURIE   (France)

Author keywords

Silica polyamorphs; TTAM potential; Vibrational spectra

Indexed keywords

EID: 1842628640     PISSN: 08927022     EISSN: None     Source Type: Journal    
DOI: 10.1080/08927029708024167     Document Type: Article

References (59)

1. Malinovky, V. K. and Sokolov, A. P. (1986). "The nature of boson peak in Raman scattering in glasses", Solid State Commun., 57, 757.
2. Strom, U. and Taylor, P. C. (1977). "Temperature and frequency dependences of the far-infrared and microwave optical absorption in amorphous materials", Phys. Rev. B, 16, 5512.
3. 2", Phys. Rev. B, 27, 1052.
4. Bermejo, F. J., Criado, A. and Martinez, J. L. (1994). "On the microscopic origin of the "boson" peak in glassy materials", Phys. Lett. A, 195, 236; Levelut, C., Gaimes, N., Terki, F., Cohen-Solal, G., Pelous, J. and Vacher, R. (1995). "Glass-transition temperature: Relation between low-frequency dynamics and medium-range order", Phys. Rev. B, 51, 8606.
5. Bermejo, F. J., Criado, A. and Martinez, J. L. (1994). "On the microscopic origin of the "boson" peak in glassy materials", Phys. Lett. A, 195, 236; Levelut, C., Gaimes, N., Terki, F., Cohen-Solal, G., Pelous, J. and Vacher, R. (1995). "Glass-transition temperature: Relation between low-frequency dynamics and medium-range order", Phys. Rev. B, 51, 8606.
6. Shuker, R. and Gammon, R. W. (1970). "Raman-scattering selection-rule breaking and the density of states in amorphous materials", Phys. Rev. Lett., 25, 222.
7. Galeener, F. L. and Sen, P. N. (1978). "Theory for the first-order vibrational spectra of disordered solids", Phys. Rev. B, 17, 1928.
8. 2 glass simulated by molecular dynamics", J. Chem. Phys., 79, 4539.
9. Boulard, B., Kieffer, J., Phifer, C. C. and Angell, C. A. (1992). "Vibrational spectra in fluoride crystals and glasses at normal and high pressures by computer simulation", J. Non-Cryst. Solids, 140, 350.
10. Garofalini, S. H. (1982). "Molecular dynamics simulation of the frequency spectrum of amorphous silica", J. Chem. Phys., 76, 3189.
11. Delia Valle, R. G. and Venuti, E. (1994). "A molecular dynamics study of the vibrational properties of silica glass", Chem. Phys., 179, 411.
12. 2 glass", Phys. Rev. B, 48, 9359.
13. Anderson, D. C., Kieffer, J. and Klarsfeld, S. (1993). "Molecular dynamics simulations of the infrared dielectric response of silica structures", J. Chem. Phys., 98, 8978.
14. Tsuneyuki, S., Tsukada, M., Aoki, H. and Matsui, Y. (1988). "First-principles interatomic potential of silica applied to molecular dynamics", Phys. Rev. Lett., 61, 869.
15. Shao, J. and Angell, C. A. (1995). "Vibrational anharmonicity and the glass transition in strong and fragile vitreous polymorphs", Proc. XVIIth Int. Cong. Glass, 1, 311.
16. van Beest, B. W. H., Kramer, G. J. and van Santen, R. A. (1990). "Force fields for silicas and aluminophosphates based on ab initio calculations", Phys. Rev. Lett., 64, 1955.
17. 2 under high pressure", Phys. Rev. A, 42, 2081.
18. Delia Valle, R. G. and Andersen, H. C. (1992). "Molecular dynamics simulation of silica liquid and glass", J. Chem. Phys., 97, 2682.
19. Guissani, Y. and Guillot, B. (1995). "A numerical investigation of the liquid-vapor coexistence curve of silica", J. Chem. Phys., 104, 7633.
20. Horbach, J., Kob, W., Binder, K. and Angell, C. A. (1996). "Finite size effects in computer simulations of the dynamics of strong glass formers", Phys. Rev. E, 54, 5897.
21. Vollmayr, K., Kob, W. and Binder, K. (1996). "Cooling rate effects in amorphous silica: a computer simulation study", J. Chem. Phys., 105, 4714.
22. Angell, C. A. (1995). "Formation of glasses from liquids and biopolymers", Science, 267, 1924.
23. Malinovsky, V. K., Novikov, V. N., Parshin, P. P., Sokolov, A. P. and Zemlyanov, M. G. (1990). "Universal form of the low-energy (2 to 10 meV) vibrational spectrum of glasses", Europhys. Lett., 11, 43.
24. Dianoux, A. J. (1989). "Neutron scattering by low-energy excitations of disordered materials", Phil. Mag. B, 59, 17.
25. Carpenter, J. M. and Price, D. L. (1985). "Correlated motions in glasses studied by coherent inelastic neutron scattering", Phys. Rev. Lett., 54, 441.
26. Buchenau, U., Prager, M., Nücker, N., Dianoux, A. J., Ahmad, N. and Phillips, W. A. (1986). "Low-frequency modes in vitreous silica", Phys. Rev. B, 34, 5665.
27. Sokolov, A. P., Rössler, E., Kisliuk, A. and Quitmann, D. (1993). "Dynamics of strong and fragile glass formers: differences and correlation with low-temperature properties", Phys. Rev. Lett., 71, 2062.
28. 2", Phys. Rev. Lett., 37, 1474.
29. Granéli, B. and Dahlborg, U. (1989). "The vibrational motions in vitreous silica at high temperatures", J. Non-Cryst. Solids, 109, 295.
30. 2 glass at high pressures", Phys. Rev. Lett., 71, 3146.
31. Lasaga, A. C. and Gibbs, G. V. (1988). "Quantum mechanical potential surfaces and calculations on minerals and molecular clusters. I. STO-3G and 6-31G* results", Phys. Chem. Minerals, 16, 29.
32. Borysow, J., Moraldi, M. and Frommhold, L. (1985). "The collision induced spectroscopies concerning the desymmetrization of classical line shape", Mol. Phys., 56, 913.
33. a) Velde, B. and Couty, R. (1987). "High-pressure infrared spectra of some silicate glasses", Chem. Geol., 62, 35.
34. b) Velde, B. and Couty, R. (1987). "High-pressure infrared spectra of silica glass and quartz", J. Non-Cryst. Solids, 94, 238.
35. Wong, P. T. T. and Whalley, E. (1970). "Infra-red and Raman spectra of glasses" Discussions Faraday Soc., 50, 94.
36. Stolen, R. H., Krause, J. T. and Kurkjian, C. R. (1970). "Raman scattering and far infrared absorption in neutron compacted silica", Disussions Faraday Soc., 50, 103.
37. Neuroth, Von N. (1956). "Über die bestimmung der optischen konstanten n, χ aus reflexionsmessungen", Z. Physik, 144, 85.
38. Markin, E. P. and Sobolev, N. N. (1960). "Infrared reflection spectrum of boric anhydride and fused quartz at high temperatures", Optics and Spectroscopy, 9, 309.
39. Gaskell, P. H. (1966). "Thermal Properties of silica: Part I. Effect of temperature on infrared reflection spectra of quartz, cirstobalite and vitreous silica", Trans. Faraday Soc., 62, 1493.
40. a) Williams, Q. and Jeanloz, R. (1988). "Spectroscopic evidence for pressure-induced coordination changes in silicate glassses and melts", Science, 239, 902.
41. b) Williams, Q., Hemley, R. J., Kruger, M. B. and Jeanloz, R. (1993). "High-Pressure infrared spectra of α-quartz, coesite, stishovite and silica glass', J. Geophys. Res., 98, 22, 157.
42. a) Madden, P. A., O' Sullivan, K., Board, J. A. and Fowler, P. W. (1991). "Light scattering by alkali halide melts: A computer simulation study", J. Chem. Phys., 94, 918.
43. b) Madden, P. A. and O' Sullivan, K. (1991). "The Raman spectra of alkali halide melts: a theoretical description", J. Chem. Phys., 95, 1980.
44. Tabisz, G. C. and Neuman, M. N. "Collision-and interaction-induced spectroscopy", Kluwer Academic Publishers (Dordrecht, 1995), NATO ASI series, series C, vol. 452.
45. Fowler, P.W. and Madden, P. A. (1985). "Fluctuating dipoles and polarizabilities in ionic materials: calculations of LiF", Phys. Rev. B, 31, 5443.
46. Gaskell, P. H. and Wallis, D. J. (1996). "Medium-range order in silica, the canonical network glass", Phys. Rev. Lett., 76, 66.
47. 2 glass at high pressure", Phys. Rev. Lett., 57, 747.
48. 2 glass at high pressure", Phys. Rev. Lett., 57, 747.
49. 2 glass and supercooled liquid to 1950K via high-temperature Raman spectroscopy", Geochim. Cosmochim. Acta, 58, 3653.
50. Barrat, J. L., Badro, J. and Gillet, P. (1996). "Strong to fragile transition in a model of liquid silica", Mol. Sim., this volume.
51. Della Valle, R. G. and Andersen, H. C. (1991). "Test of a pairwise additive ionic potential model for silica", J. Chem. Phys., 94, 5056.
52. Cowley, E. R. and Gross, J. (1991). "Lattice dynamics of a pair-potential model of α-quartz", J. Chem. Phys., 95, 8357.
53. Tse, J. S. and Klug, D. D. (1991). "The structure and dynamics of silica polymorphs using a two-body effective potential model", J. Chem. Phys., 95, 9176; Badro, J., Barrat, J. L. Gillet, Ph. (1996). "Numerical simulation of α-quartz under nonhydrostatic compression: memory glass and five-coordinated crystalline phases", Phys. Rev. Lett., 76, 772.
54. Tse, J. S. and Klug, D. D. (1991). "The structure and dynamics of silica polymorphs using a two-body effective potential model", J. Chem. Phys., 95, 9176; Badro, J., Barrat, J. L. Gillet, Ph. (1996). "Numerical simulation of α-quartz under nonhydrostatic compression: memory glass and five-coordinated crystalline phases", Phys. Rev. Lett., 76, 772.
55. 2 melts: the importance of anionic polarization", J. Phys.: Condens. Matter, 5, 6833.
56. 2 melts: the importance of anionic polarization", J. Phys.: Condens. Matter, 5, 6833.
57. Wilson, M. and Madden, P. A. (1994). "Polarization effects on the structure and dynamics of ionic melts", J. Phys.: Condens. Matter, 6, A 151.
58. 2", Phys. Rev. Lett., 77, 4023.
59. 2: An ab initio molecular dynamics study", Phys. Rev. Lett., 74, 4682.