Framework solid electrolytes: Effective potentials and conditional probabilities for correlated motion

Solomon Jacobson; Mark A. Ratner

doi:10.1016/0167-2738(81)90209-5

Framework solid electrolytes: Effective potentials and conditional probabilities for correlated motion

Solomon Jacobson^*, Mark A. Ratner

^*Corresponding author for this work

Chemistry

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

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)
Pages (from-to)	129-132
Number of pages	4
Journal	Solid State Ionics
Volume	5
Issue number	C
DOIs	https://doi.org/10.1016/0167-2738(81)90209-5
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

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title = "Framework solid electrolytes: Effective potentials and conditional probabilities for correlated motion",

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.",

author = "Solomon Jacobson and Ratner, \{Mark A.\}",

note = "Funding Information: 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.",

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T2 - Effective potentials and conditional probabilities for correlated motion

AU - Jacobson, Solomon

AU - Ratner, Mark A.

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PY - 1981/10

Y1 - 1981/10

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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Framework solid electrolytes: Effective potentials and conditional probabilities for correlated motion

Abstract

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