Weighted-density functional approach for the solid-liquid interfaces in electrolytes

A weighted-density functional method is proposed to describe the atomic structure of the crystal-melt interface in electrolytes based on charged-hard-sphere model of salt. The contribution of long-range Coulomb interaction is taken into account in the field formulation: the electrostatic field poten...

Full description

Saved in:
Bibliographic Details
Published in:Journal of crystal growth 1993-03, Vol.129 (1-2), p.202-214
Main Authors: Cherepanova, T.A., Stekolnikov, A.V., Bennema, P.
Format: Article
Language:English
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A weighted-density functional method is proposed to describe the atomic structure of the crystal-melt interface in electrolytes based on charged-hard-sphere model of salt. The contribution of long-range Coulomb interaction is taken into account in the field formulation: the electrostatic field potential is determined from the Poisson equation. The ion density profiles and crystalline order parameter at the crystal-melt interface in the 1:1 symmetric electrolytes are calculated. The structurization of liquid near the solid surface is described. The results are compared with those for the neutral hard sphere system. The distributions of extremely small concentrations of impurities are calculated both for the neutral and charged hard sphere systems.
ISSN:0022-0248
1873-5002
DOI:10.1016/0022-0248(93)90449-7