Effects of polarization on some static and dynamic properties of molten NaI

Pair interaction potentials for NaI are obtained by fitting to solid state data at 0K and to some properties of the diatomic molecule. In order to examine the effects of polarization on properties of molten NaI, molecular dynamics simulations are performed with rigid ion and shell model potentials the shell model potentials being fitted to the same data as are used for the rigid ion potential with the additional parameters being determined from dielectric constant data. Two shell models are considered; one is fitted to diatomic molecule properties and the other is more in line with empirical ionic radii. Simulations with 216 ions have been carried out for these potentials and the following results are presented: radial distribution functions velocity and force autocorrelation functions and mean square displacements.

[1]  M. Dixon,et al.  Simulation of molten NaI including polarization effects , 1975 .

[2]  B. Quentrec,et al.  Application of the molecular dynamics method to a liquid system with long range forces (Molten NaCl) , 1974 .

[3]  Ian R. McDonald,et al.  Introduction of the shell model of ionic polarizability into molecular dynamics calculations , 1974 .

[4]  W. Cochran,et al.  Lattice dynamics of ionic and covalent crystals , 1971 .

[5]  R. Lowndes,et al.  Dielectric dispersion and the structures of ionic lattices , 1969, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[6]  M. Tosi,et al.  Ionic-Model Theory of Polar Molecules , 1967 .

[7]  G. Peckham.  The phonon dispersion relation for magnesium oxide , 1967 .

[8]  P. Ghate.  Third-Order Elastic Constants of Alkali Halide Crystals , 1965 .

[9]  W. Cochran,et al.  LATTICE DYNAMICS OF ALKALI HALIDE CRYSTALS. II. EXPERIMENTAL STUDIES OF KBr AND NaI , 1963 .

[10]  R. Cowley.  The elastic and dielectric properties of crystals with polarizable atoms , 1962, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[11]  J. Bockris,et al.  The compressibilities, free volumes and equation of state for molten electrolytes: some alkali halides and nitrates , 1961, Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences.

[12]  E. Kellermann.  Theory of the vibrations of the sodium chloride lattice , 1940, Philosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences.

[13]  R. H. Lyddane,et al.  Lattice Vibrations in Polar Crystals , 1938 .

[14]  J. Mayer,et al.  Interatomic Distances in Crystals of the Alkali Halides , 1933 .

[15]  J. Mayer,et al.  Dispersion and Polarizability and the van der Waals Potential in the Alkali Halides , 1933 .

[16]  L. V. Woodcock,et al.  Thermodynamic and structural properties of liquid ionic salts obtained by Monte Carlo computation. Part 1.—Potassium chloride , 1971 .

[17]  M. P. Tosi,et al.  Ionic sizes and born repulsive parameters in the NaCl-type alkali halides—II: The generalized Huggins-Mayer form☆ , 1964 .