Materials Transactions Online

Transactions of the Japan Institute of Metals, Vol. 26 No. 9 (1985) pp.615-621
© 1985 The Japan Institute of Metals

Computer Simulation of the Molten K0.8(KCl)0.2 System at 1073 K

Ryuzo Takagi*, Shoji Fukase**, Seiichi Naito**
and Kazutaka Kawamura*

The pair potentials based on the linear screening theory were adopted to carry out molecular dynamics simulations in the molten K0.8 (KCl)0.2, system at 1073 K. As for the electron-anion interaction, both of the Shaw and the Ashcroft potential were assumed. In both systems abrupt increases of the partial structure factors between Cl- ions at low momentum transfer k were observed, which implied a local structural ordering of Cl- ions. The estimated number density fluctuation of Cl- ion in the real space was shown to be much larger than that of K+ ion. The Shaw potential for the electron-anion interaction gave silimar behavior of Cl- ion in the molten K0.8 (KCl)0.2 system to that in the pure KCl melt rather than the Ashcroft one.

(Received May 13, 1985)

Keywords: metal-salt solution, cluster, Shaw potential, Ashcroft potential, linear screening theory, molecular dynamics simulation, partial structure factor, partial correlation function, mean square displacement, self-diffusion coefficient


* Research Laboratory for Nuclear Reactors, Tokyo Institute of Technology, 2-12-1 Ookayama, Meguro-ku, Tokyo 152, Japan.

** Department of Mathematics and Physics, National Defense Academy, Yokosuka 239, Japan.

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© 1985 The Japan Institute of Metals