Molecular dynamics simulation of the thermodynamic and structural properties for the CaO-SiO2 system

ISIJ International

Volumn 44, Issue 11, 2004, Pages 1817-1825

  Seo, Won Gap ^a   Tsukihashi, Fumitaka ^a  

^a UNIVERSITY OF TOKYO   (Japan)

Author keywords

Calcium silicates; Molecular dynamics; Molten silicate structure; Phase diagram; Simulation; Thermodynamics

Indexed keywords

COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; OPTIMIZATION; SILICA; SODIUM COMPOUNDS; THERMODYNAMICS;

CALCIUM SILICATES; MOLTEN SILICATE STRUCTURE; PHASE DIAGRAM;

CALCIUM COMPOUNDS;

EID: 11144224507     PISSN: 09151559     EISSN: None     Source Type: Journal    
DOI: 10.2355/isijinternational.44.1817     Document Type: Article

References (36)

1. S. Tsuneyuki, M. Tsukada, H. Aoki and Y. Matsui: Phys. Rev, Lett., 61(1988), 869.
2. B. W. H. van Beest, G. J. Kramer and R. A. van Santen: Phys. Rev. Lett., 64 (1990), 1955.
3. S. Balasubramanian and K. J. Rao: J. Phys. Chem., 98 (1994), 10871.
4. J. Horbach, W. Kob and K. Binder: Chem. Geol., 174 (2001 ), 87.
5. A. B. Belonoshko and L. S. Dubrovinsky: Geochim. Cosmochim. Acta, 59 (1995), 1883.
6. A. B. Belonoshko and L. S. Dubrovinsky: Geochim. Cosmochim. Acta,60(1996), 1645.
7. T. Takei, Y. Kameshima, A. Yasumori and K. Okada: J. Mater. Ren., 15(2000), 186.
8. L. V. Woodcock, C. A. Angell and P. Cheeseman: J. Chem. Phys., 65 (1976), 1565.
9. K. Yamahara, K. Okazaki and K. Kawamura: J. Non-Cryst. Solids, 291(2001), 32.
10. B. P. Feuston and S. H. Garofalini: J. Chem. Phys., 89 (1988), 5818.
11. J. M. Delaye and D. Ghaleb: Phys. Rev., B61 (2000), 14481.
12. S. Tsuneyuki, Y. Matsui, H. Aoki and M. Tsukada: Nature (London), 399 (l989), 209.
13. J. R. Rustad and D. A. Yuen: Phys. Rev., A42 (1990), 2081.
14. R. G. Guido, D. Valla and H. C. Andersen: J. Chem. Phys., 94 (1991), 5056.
15. J. Maddox: Nature (London), 335 (1988), 201.
16. Y. Benino, K. Hirao and N. Soga: J. Non-Cryst. Solids, 183 (1995). 22.
17. J. S. Tse and D. D. Klug: J. Chem. Phys., 95 (1991), 9176.
18. S. Tsuneyuki, M. Tsukada, H. Aoki and Y. Matsui: Phys. Rev. Lett., 64(1990), 776.
19. H. Oda, O. L. Anderson, D. G. Isaak and I. Suzuki: Phys. Chem. Miner., 19 (1992), 96.
20. R. Czaya: Acta Crystallogr. B, B27 ( 1971 ), 848.
21. R. W. G. Wyckoff: Crystal Structures, 2nd ed., Vol. 4, Interscience, New York.(l963), 165.
22. Y. Ohashi: Phys. Chem. Miner., 10(1984). 217.
23. H. Yang and C. T. Prewitt: Am. Miner., 84 (1999), 929.
24. M. W. Chase: NIST-JANAF, Thermochemical Tables, 4th ed., ed. by American Chemical Society and American Institute of Physics, New York. (1998), 731.
25. C. Remy and D. Andrault: J. Am. Cemm. Soc., 80 (1997), 851.
26. I. Barin: Thermochemical Data of Pure Substances, VCH, Weinheim, (1993), 326.
27. Y. Waseda and J. M. Toguri: Metall. Trans B., 8B (1977), 563.
28. H. Keller, K. Schwerdtfeger and K. Hennesen: Metall. Trans B., 10B (1979), 67.
29. H. Keller and K. Schwerdtfeger: Metall. Trans B., 108 (1979), 551.
30. H. Keller, K. Schwerdtfeger, H. Petri, R. Holzle and K. Hennesen: Metall. TrantB., 13B ( 1982), 237.
31. J. H. Park and P. C. H. Rhee: J. Non-Cryst. Solids. 282 (2001 ), 7.
32. Y. Tsunawaki, N. Iwamoto. T. Hattori and A. Mitsuishi: J. NonCryst. Solids, 44 (l981), 369.
33. G. W. Toop and C, S. Samis: Trans. Metall. Soc. AIME, 224 (1962). 878.
34. P. L. Lin and A. D. Pelton: Metall. Trans B., 10B (1979), 667.
35. E. T. Turkdogan: Physical Chemistry of High Temperature Technology, Academic Press. New York, (1980), 7. 20.
36. R. S. Roth: Phase Diagrams for Ceramists. Vol. XI., The American Ceramic Society, Inc., Ohio, (1995), 80 (Fig. 9224).