Free energy and radial distribution functions for a model of point defects in AgCl doped with CdCl2
Abstract
The Helmholtz free energy and radial distribution functions were calculated for impurity and vacancy point defects in AgCl doped with 1-5 mole % CdCl2 at 250 °C. The model assumed a Coulombic interaction except at the nearest-neighbor separation. The method was a variational solution of the hypernetted chain integral equations. The relation of the calculation method and results to liquid electrolyte solution theory is discussed. The degree of association into nearest-neighbor vacancy-impurity complexes is not close to zero, contrary to recent suggestions. The results are consistent with the occurrence of triplet (and possibly larger) nearest-neighbor complexes in addition to the pairs.
- Publication:
-
Journal of Chemical Physics
- Pub Date:
- January 1980
- DOI:
- 10.1063/1.438907
- Bibcode:
- 1980JChPh..72...70A
- Keywords:
-
- 61.70.Bv