TY - JOUR
T1 - Framework solid electrolytes
T2 - Effective potentials and conditional probabilities for correlated motion
AU - Jacobson, Solomon
AU - Ratner, Mark A.
N1 - 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.
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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U2 - 10.1016/0167-2738(81)90209-5
DO - 10.1016/0167-2738(81)90209-5
M3 - Article
AN - SCOPUS:49049148433
VL - 5
SP - 129
EP - 132
JO - Solid State Ionics
JF - Solid State Ionics
SN - 0167-2738
IS - C
ER -