Abstract
For framework systems, Brownian dynamics is usually valid for determining response properties, because of effective timescale separation between mobile-ion and lattice motions. The mobile ion motions, however, are strongly correlated, and, in the presence of nonuniform potential of the framework, the ionic many-body problem is quite complex. As a possible alternative to dynamic simulations, we propose a static decoupling which is based upon rewriting the three-particle conditional density as a static, zero-temperature equilibrium expression. This procedure yields two-particle conditional densities which appear to treat both the long-range and nonuniform potentials reasonably. Effects of screening and pinning for both incommensurate systems are properly described.
Original language | English (US) |
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Pages (from-to) | 129-132 |
Number of pages | 4 |
Journal | Solid State Ionics |
Volume | 5 |
Issue number | C |
DOIs | |
State | Published - Oct 1981 |
Funding
Acknowledgments: This work was supported by the NSF-MRL program through the Northwestern MRC Laboratory (Grant #DMR79-23573). We are grateful to D. Whitmore and A. Nitzan for useful insights and ongoing collaboration on the subject of ionic response.
ASJC Scopus subject areas
- General Chemistry
- General Materials Science
- Condensed Matter Physics