Molecular approach to the 5-coordinated silicon atoms in silicate glasses

Physics and Chemistry of Glasses: European Journal of Glass Science and Technology Part B

Volumn 48, Issue 6, 2007, Pages 345-353

  Machacek, Jan ^a   Gedeon, Ondrej ^a   Liska, Marek ^b  

^a INSTITUTE OF CHEMICAL TECHNOLOGY   (Czech Republic)

^b ALEXANDER DUB EK UNIVERSITY OF TREN ÍN   (Slovakia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 38949174932     PISSN: 00319090     EISSN: None     Source Type: Journal    
DOI: None     Document Type: Article

References (47)

1. Stebbins, J. F. J. Non-Cryst. Solids, 1988, 106, 359.
2. Stebbins, J. F. & Poe, B.T. Geophys. Res. Lett., 1999, 26, 2521.
3. Macháček, J., Gedeon, O. & Liška, M. Phys. Chem. Glasses: Eur. J. Glass Sci. Technol. B, 2006, 47, 266.
4. Macháček, J., Gedeon, O. & Liška, M. J. Non-Cryst. Solids, 2006, 352, 2173.
5. Stebbins, J. F., Farnan, I. & Xue, X. Chem. Geol., 1996, 96, 371.
6. Stebbins, J. F. & McMillan, P. F. J. Non-Cryst. Solids, 1993, 160, 116.
7. Maekawa, H. & Yokokawa, T. Geochim. Cosmochim. Acta, 1997, 61, 2569.
8. Stebbins, J. F. & McMillan, P. Am. Miner., 1989, 74, 965.
9. Xue, X., Stebbins, J. F., Kanzaki, M. & Tronnes, R. G. Science, 1989, 245, 962.
10. Xue, X., Stebbins, J. F., Kanzaki, M., McMillan, P. F. & Poe, B. Am. Miner., 1991, 76, 8.
11. Holmes, R. R. Chem. Rev., 1990, 90, 17.
12. Burton, S. D., Kumara Swamy, K. C., Holmes, J. M., Day, R. O. &. Holmes, R. R. J. Am. Chem. Soc., 1990, 112, 2341.
13. Angell, C. A., Cheeseman, P. A. & Tamaddon, S. Bull. Miner., 1983, 106, 87.
14. Stebbins, J. F. Nature, 1991, 351, 638.
15. Farnan, I. Curr. Opin. Solid State Mater. Sci, 1998, 3, 371.
16. Yuan, X. & Cormack, A. N. J. Non-Cryst. Solids, 2001, 283, 69.
17. Takada, A., Richet, P., Catlow, C. R. A. & Price, G. D. J. Non-Cryst. Solids, 2004, 345&346, 224.
18. Macháček, J., Liška, M. & Gedeon, O. Mater. Eng., 2004, 11, 45.
19. Vollmayr, K., Kob, W. & Binder, K. Phys. Rev. B, 1996, 54, 15808.
20. Soules, T. F. J. Non-Cryst. Solids, 1985, 73, 315.
21. Kob, W. & Binder, K. in Analysis of the composition and structure of glass and glass ceramics, eds H. Bach, & D. Krause, Springer, Berlin Heidelberg 1999, pp. 334-356.
22. Horbach, J., Kob, W. & Binder, K., Chem. Geol., 2001, 174, 87.
23. Macháček, J., Gedeon, O. & Liška, M., Transactions of the VŠB - Technical University of Ostrava, 2005, 48, 167.
24. Macháček, J. & Gedeon, O., Ceramics- Silikáty, 2003, 47, 45.
25. Vessal, B., Wright, A. C. & Harmon, A. C. J. Non-Cryst. Solids, 1996, 196, 223.
26. Du, J. & Corrales, L. R. J. Chem. Phys., 2006, 125, 114702.
27. Koch, W. & Holthausen, M. C. A chemist's guide to density functional theory, second edition, Wiley-VCH, Weinheim 2001.
28. Samthein, J., Pasquarello, A. & Car, R. Phys. Rev. B, 1995, 52, 12690.
29. Benoit, M., Ispas, S., Jund, P. & Jullien, R. Eur. Phys. J. B, 2000, 13, 631.
30. Ispas, S., Zotov, N., De Wispelaere, S. & Kob, W. J. Non-Cryst. Solids, 2005, 351, 1144.
31. Tilocca, A. & de Leeuw, N. H. J. Mater. Chem., 2006, 16, 1950.
32. Pohlmann, M., Benoit, M. & Kob, W. Phys. Rev. B, 2004, 70, 184209.
33. Macháček, J., Gedeon, O., Liška, M. & Charvátová, S. Ceramics-Silikáty, 2006, 50, 67.
34. Tossell, J. A. in Computational Materials Chemistry: Methods and Applications, eds. L. A. Curtiss & M. S. Gordon, Kluwer Academic Publishers, Dordrecht 2004, pp. 1-34.
35. Autschbach, J. Struct. Bonding, 2004, 112, 1.
36. Wolinski, K., Hilton, J. F. & Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
37. van Beest, B., Kramer, G. J. & van Santen, R. A. Phys. Rev. Lett., 1990, 64, 1955.
38. Gaussian 03, Revision B.05, Frisch, M. J., Trucks, G. W., Schlegel, H. B., Scuseria, G. E., Robb, M. A., Cheeseman, J. R., Montgomery, Jr., J. A., Vreven, T., Kudin, K. N., Burant, J. C., Millam, J. M., Iyengar, S. S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G. A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y, Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J. E., Hratchian, H. P., Cross, J. B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A. J., Cammi, R., Pomelli, C., Ochterski, J. W., Ayala, P. Y., Morokuma, K., Voth, G. A., Salvador, P., Dannenberg, J. J., Zakrzewski, V. G., Dapprich, S., Daniels, A. D., Strain, M. C., Farkas, O., Malick, D. K., Rabuck, A. D., Raghavachari, K., Foresman, J. B., Ortiz, J. V., Cui, Q., Baboul, A. G., Clifford, S., Cioslowski, J., Stefanov, B. B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R. L., Fox, D. J., Keith, T., Al-Laham, M. A., Peng, C. Y., Nanayakkara, A., Challacombe, M., Gill, P. M. W., Johnson, B., Chen, W., Wong, M. W., Gonzalez, C. & Pople, J. A. Gaussian, Inc., Wallingford CT, 2003.
39. Kresse, G. & Furtmüller, J. Phys. Rev. B, 1996, 54, 11169.
40. Kresse, G. & Joubert, D. Phys. Rev. B, 1999, 59, 1758.
41. Šašek, L. & Liśy, A. in Handbook of glass data, Eds O. V. Mazurin & M. V. Streitsina, Elsevier, Amsterdam 1987, 1972.
42. Smith, W. & Forester, T. R. http://www.dl.ac.uk/TCSC/Software/ DL_POLY, 2000.
43. Teter, D. private communication.
44. Macháček, J. & Gedeon, O. Phys. Chem. Glasses, 2003, 44, 308.
45. Smith, W., Greaves, G. N. & Gillan, M. J. J. Chem. Phys., 1995, 103, 3091.
46. Maekawa, H., Maekawa, T., Kawamura, K. & Yokokawa, T. J. Non-Cryst. Solids, 1991, 127, 53.
47. Mysen, B. & Richet, P. Silicate Glasses and Melts, Elsevier, Amsterdam 2005.