Superdefects in Na β″ alumina: Computer simulation of ionic conductivity and conduction mechanisms

Alexander Pechenik; D. H. Whitmore; Mark A. Ratner

doi:10.1016/0167-2738(83)90249-7

Superdefects in Na β″ alumina: Computer simulation of ionic conductivity and conduction mechanisms

Alexander Pechenik^*, D. H. Whitmore, Mark A. Ratner

^*Corresponding author for this work

Chemistry

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

12 Scopus citations

Abstract

Mobile-ion correlation phenomena in Na⁺-β″ alumina are studied using the Monte-Carlo (MC) method to analyze a lattice hopping model of ionic behavior. Ionic conductivity is calculated for various ion-site occupancies, ρ{variant}'s, and a wide range of temperatures. Significant curvature of the Arrhenius plot, which resembles certain experimental data on β″ aluminas, is found for ρ{variant} {reversed tilde equals} 0.5. This observation is analyzed in terms of formation of a long-range ordered superlattice. The mechanism of charge transport on the superlattice involves movement of complex defects of the vacancy-type, which we call supervacancies, or of the interstitial-type, which we call superinterstitials. The Nernst-Einstein relation holds for superdefects. Finally, the optimum ion density for conduction is estimated for different temperatures.

Original language	English (US)
Pages (from-to)	287-294
Number of pages	8
Journal	Solid State Ionics
Volume	9-10
Issue number	PART 1
DOIs	https://doi.org/10.1016/0167-2738(83)90249-7
State	Published - Dec 1983

Funding

We are grateful to A. Nitzan, J. Dygas. and T. O. Mason for helpful discussions. This research was sponsored in part by the ARO, in part by the Department of Energy (Contract DE-AC02-76ERO2564) and in part by the NSF-MRL division through the Northwestern MRC (Grant #DMR-79-23575). We are especially grateful for Dr. G. Murch's cooperation and invaluable help in establishing the MC code used in this work. We thank the referees for pointing out some errors in the first verison of this manuscript, and Dr. H. Sato for helpful comments on the ordered regime.

ASJC Scopus subject areas

General Chemistry
General Materials Science
Condensed Matter Physics

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@article{d8203d368b32403b8d2fe25a325d533c,

title = "Superdefects in Na β″ alumina: Computer simulation of ionic conductivity and conduction mechanisms",

abstract = "Mobile-ion correlation phenomena in Na+-β″ alumina are studied using the Monte-Carlo (MC) method to analyze a lattice hopping model of ionic behavior. Ionic conductivity is calculated for various ion-site occupancies, ρ{variant}'s, and a wide range of temperatures. Significant curvature of the Arrhenius plot, which resembles certain experimental data on β″ aluminas, is found for ρ{variant} {reversed tilde equals} 0.5. This observation is analyzed in terms of formation of a long-range ordered superlattice. The mechanism of charge transport on the superlattice involves movement of complex defects of the vacancy-type, which we call supervacancies, or of the interstitial-type, which we call superinterstitials. The Nernst-Einstein relation holds for superdefects. Finally, the optimum ion density for conduction is estimated for different temperatures.",

author = "Alexander Pechenik and Whitmore, {D. H.} and Ratner, {Mark A.}",

note = "Funding Information: We are grateful to A. Nitzan, J. Dygas. and T. O. Mason for helpful discussions. This research was sponsored in part by the ARO, in part by the Department of Energy (Contract DE-AC02-76ERO2564) and in part by the NSF-MRL division through the Northwestern MRC (Grant #DMR-79-23575). We are especially grateful for Dr. G. Murch's cooperation and invaluable help in establishing the MC code used in this work. We thank the referees for pointing out some errors in the first verison of this manuscript, and Dr. H. Sato for helpful comments on the ordered regime.",

year = "1983",

month = dec,

doi = "10.1016/0167-2738(83)90249-7",

language = "English (US)",

volume = "9-10",

pages = "287--294",

journal = "Solid State Ionics",

issn = "0167-2738",

publisher = "Elsevier B.V.",

number = "PART 1",

}

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T1 - Superdefects in Na β″ alumina

T2 - Computer simulation of ionic conductivity and conduction mechanisms

AU - Pechenik, Alexander

AU - Whitmore, D. H.

AU - Ratner, Mark A.

N1 - Funding Information: We are grateful to A. Nitzan, J. Dygas. and T. O. Mason for helpful discussions. This research was sponsored in part by the ARO, in part by the Department of Energy (Contract DE-AC02-76ERO2564) and in part by the NSF-MRL division through the Northwestern MRC (Grant #DMR-79-23575). We are especially grateful for Dr. G. Murch's cooperation and invaluable help in establishing the MC code used in this work. We thank the referees for pointing out some errors in the first verison of this manuscript, and Dr. H. Sato for helpful comments on the ordered regime.

PY - 1983/12

Y1 - 1983/12

N2 - Mobile-ion correlation phenomena in Na+-β″ alumina are studied using the Monte-Carlo (MC) method to analyze a lattice hopping model of ionic behavior. Ionic conductivity is calculated for various ion-site occupancies, ρ{variant}'s, and a wide range of temperatures. Significant curvature of the Arrhenius plot, which resembles certain experimental data on β″ aluminas, is found for ρ{variant} {reversed tilde equals} 0.5. This observation is analyzed in terms of formation of a long-range ordered superlattice. The mechanism of charge transport on the superlattice involves movement of complex defects of the vacancy-type, which we call supervacancies, or of the interstitial-type, which we call superinterstitials. The Nernst-Einstein relation holds for superdefects. Finally, the optimum ion density for conduction is estimated for different temperatures.

AB - Mobile-ion correlation phenomena in Na+-β″ alumina are studied using the Monte-Carlo (MC) method to analyze a lattice hopping model of ionic behavior. Ionic conductivity is calculated for various ion-site occupancies, ρ{variant}'s, and a wide range of temperatures. Significant curvature of the Arrhenius plot, which resembles certain experimental data on β″ aluminas, is found for ρ{variant} {reversed tilde equals} 0.5. This observation is analyzed in terms of formation of a long-range ordered superlattice. The mechanism of charge transport on the superlattice involves movement of complex defects of the vacancy-type, which we call supervacancies, or of the interstitial-type, which we call superinterstitials. The Nernst-Einstein relation holds for superdefects. Finally, the optimum ion density for conduction is estimated for different temperatures.

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ER -

Superdefects in Na β″ alumina: Computer simulation of ionic conductivity and conduction mechanisms

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