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 |
|---|---|
| Pages (from-to) | 129-132 |
| Number of pages | 4 |
| Journal | Solid State Ionics |
| Volume | 5 |
| Issue number | C |
| DOIs | |
| Publication status | Published - 1981 |
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ASJC Scopus subject areas
- Electrochemistry
- Physical and Theoretical Chemistry
- Energy Engineering and Power Technology
- Materials Chemistry
- Condensed Matter Physics
Cite this
Framework solid electrolytes : Effective potentials and conditional probabilities for correlated motion. / Jacobson, Solomon; Ratner, Mark A.
In: Solid State Ionics, Vol. 5, No. C, 1981, p. 129-132.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Framework solid electrolytes
T2 - Effective potentials and conditional probabilities for correlated motion
AU - Jacobson, Solomon
AU - Ratner, Mark A
PY - 1981
Y1 - 1981
N2 - 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.
AB - 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.
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U2 - 10.1016/0167-2738(81)90209-5
DO - 10.1016/0167-2738(81)90209-5
M3 - Article
VL - 5
SP - 129
EP - 132
JO - Solid State Ionics
JF - Solid State Ionics
SN - 0167-2738
IS - C
ER -