Abstract
Molecular dynamics simulation of CaSiO3 melt was carried out using the effective pair potential model, with reasonable values of the interaction parameter. The result of the partial radial distribution function, the self-diffusion coefficient, and the electrical conductivity reasonably agrees with experiments. The density of states is calculated to compare with Raman spectra. Our results showing a strong vibration band in the range of 800 to 1000 cm−1 are consistent with experiments.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
J.V. Kieffer, C.A. Angell, and C.A. Cheeseman: J. Chem. Phys., 1989, vol. 90, pp. 4982–91.
M.C. Abramo, C. Caccamo, and G. Pizzimenti: J. Chem. Phys., 1992, vol. 96, pp. 9083–91.
M. Matsui: Phys. Chem. Miner., 1988, vol. 16, pp. 234–38.
D.L. Price and J.M. Carpenter: J. Non-Cryst. Solids, 1987, vol. 92, pp. 153–74.
M.P. Allen and D.J. Tildesley: Computer Simulation of Liquids, Clarendon Press, Oxford, United Kingdom, 1987, pp. 182–211.
R.G. Della Valle and E. Venuti: Chem. Phys., 1994, vol. 179, pp. 411–24.
Y. Waseda and T.M. Toguri: Material Science of the Earth Interior, Science Publishing Company, Tokyo, 1989, ch. 1.
Shi Ping Haung and F. Yoshida: J. Phys. Soc. Jpn., 1997, vol. 66, pp. 392–95.
Voron’ko, K.Yu, V.V. Osiko, and A.A. Sobol: Growth Cryst., Consultants Bureau, New York, NY, 1991, vol. 16.
B.O. Mysen: Geochim. Cosmochim. Acta 1995, vol. 59, pp. 455–74.
B.O. Mysen: Chem. Geol., 1992, vol. 96, pp. 321–32.
H. Keller, K. Schwerdtfeger, H. Petri, R. Holzle, and K. Hennesen: Metall. Trans. B, 1982, vol. 13B, pp. 237–40.
J.P. Hansen and I.R. McDonald: The theory of Simple Liquids, Academic Press, London, 1986 ch. 4.
T. Kato, K. Machida, M. Oobatake, and S. Hayashi: J. Chem. Phys., 1990, vol. 92, pp. 5506–16.
H. Keller, K. Schwerdtfeger, and K. Hennesen: Metall. Trans. B, 1979, vol. 10B, pp. 67–70.
Shiping Huang, Jinglin You, Guochang Jiang, F. Yoshida, and Kuangdi Xu: Chin. Phys. Lett., 2000, vol. 17, pp. 279–81.
Shi Ping Haung and F. Yoshida: J. Phys. Soc. Jpn., 1997, vol. 66, pp. 1356–59.
Y. Iguchi, S. Kashio, and T. Goto: Can. Metall. Q., 1981, vol. 20, pp. 51–56.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Huang, S., Jiang, G., Xu, K. et al. The ionic properties of CaSiO3 melt. Metall Mater Trans B 31, 1241–1245 (2000). https://doi.org/10.1007/s11663-000-0011-5
Received:
Issue Date:
DOI: https://doi.org/10.1007/s11663-000-0011-5