Numéro
J. Phys. Colloques
Volume 41, Numéro C6, Juillet 1980
THIRD EUROPHYSICS TOPICAL CONFERENCE
LATTICE DEFECTS IN IONIC CRYSTALS
Page(s) C6-94 - C6-96
DOI https://doi.org/10.1051/jphyscol:1980625
THIRD EUROPHYSICS TOPICAL CONFERENCE
LATTICE DEFECTS IN IONIC CRYSTALS

J. Phys. Colloques 41 (1980) C6-94-C6-96

DOI: 10.1051/jphyscol:1980625

Free energy and point defect distribution for heavily doped AgCl by an integral equation method

A. R. Allnatt et E. Loftus Allnatt

Department of Chemistry, University of Western Ontario, London, Ontario N6A 5B7, Canada.


Résumé
Au moyen des équations hypernetted chain on a calculé l'énergie libre et les fonctions de distribution radiale dans le cas de AgCl dopé par CdCl2 (1-5 %). On a comparé la fraction d'impuretés qui existe en paires lacune-impureté et l'énergie libre avec la théorie basée sur la loi d'action de masse.


Abstract
The free energy and radial distribution functions for vacancies and impurities were calculated from the hypernetted chain integral equations for AgCl doped with CdCl2 (1-5 %). The fraction of impurities in nearest-neighbour vacancy-impurity pairs (but not in larger clusters) and the free energy were compared with the mass action theory description.