Divalent and mixed divalent/monovalent conduction in β″-alumina

A Monte Carlo study

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

Research output: Contribution to journalArticle

9 Citations (Scopus)

Abstract

A Monte Carlo method is developed for simulation of mixed ionic conductivity in β″-alumina-type materials. The conduction plane of these materials is represented by a lattice gas model in which monovalent and divalent cation carriers diffuse via a vacancy mechanism and interact through a nearest-neighbor coulombic repulsion. By comparing experimental data for pure Na+ and pure Ba2+ β″-aluminas with simulation results, it is possible to estimate the near-neighbor interaction energies εi and jump barriers Ui for both kinds of ions. On the basis of these estimations the total ionic conductivity of Na+Ba2+ β″-alumina is calculated as a function of temperature and concentration of carriers. As Ba2+ replaces Na+, the conductivity initially increases as more vacancies become available. For very high temperatures, this increase continues until exchange is complete; but at lower temperatures, the conductivity reaches a peak for some optimal Ba2+ Na+ composition, and then drops off as the number of Ba2+, and hence the strength of ionic correlation, goes up. The presence of ordering in the fully exchanged (all Ba2+) case manifests itself in substantial curvature of the Arrhenius plots for conductivity. The activation energy for conductivity as a function of Ba2+ mole fraction (XBa2+) shows a pronounced rise near an X value of 2 3, in agreement with recent experimental observations.

Original languageEnglish
Pages (from-to)103-113
Number of pages11
JournalJournal of Solid State Chemistry
Volume58
Issue number1
DOIs
Publication statusPublished - 1985

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Aluminum Oxide
Alumina
aluminum oxides
Ionic conductivity
conduction
conductivity
Vacancies
ion currents
Monovalent Cations
Arrhenius plots
Divalent Cations
Temperature
Monte Carlo methods
Activation energy
Gases
Positive ions
Ions
Monte Carlo method
simulation
plots

ASJC Scopus subject areas

  • Inorganic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry

Cite this

Divalent and mixed divalent/monovalent conduction in β″-alumina : A Monte Carlo study. / Pechenik, Alexander; Whitmore, D. H.; Ratner, Mark A.

In: Journal of Solid State Chemistry, Vol. 58, No. 1, 1985, p. 103-113.

Research output: Contribution to journalArticle

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