Density functional theory of superionic conductors
- 10 December 1986
- journal article
- Published by IOP Publishing in Journal of Physics C: Solid State Physics
- Vol. 19 (34) , L801-L804
- https://doi.org/10.1088/0022-3719/19/34/001
Abstract
Classical density functional theory is employed to calculate the density distribution of mobile ions in superionic conductors. The system of mobile ions is regarded as a correlated liquid subject to an external potential due to counter-ions, which are held in fixed lattice positions. The theory is applied to the superionic phase of Ag2S. Results for the Ag+ density are in remarkable agreement with molecular dynamics studies by Vashishta and coworkers (1985). The findings suggest that correlations within the Ag+ subsystem play an essential role in determining the structure of conduction paths.Keywords
This publication has 10 references indexed in Scilit:
- Use of computer simulation technique to study atomic migration in solids☆Solid State Ionics, 1986
- Classical fluid in a periodic potential and the density-functional approachPhysical Review A, 1985
- Ionic motion in superionic Ag2SJournal of Physics C: Solid State Physics, 1985
- Computer simulation of fast ion conductorsSolid State Ionics, 1983
- Structure of the strongly coupled classical plasma in the self-consistent mean spherical approximationIl Nuovo Cimento B (1971-1996), 1981
- Single-crystal neutron diffraction study of the fast-ion conductor β-Ag2S between 186 and 325°CJournal of Solid State Chemistry, 1980
- The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluidsAdvances in Physics, 1979
- Ionic Motion in-AgIPhysical Review Letters, 1978
- Equilibrium state of a classical fluid of hard rods in an external fieldJournal of Statistical Physics, 1976
- A simple model for the classical one-component plasmaJournal of Physics C: Solid State Physics, 1974