Molecular dynamics simulation of the temperature-dependent ionic conductivity in sodium(I)-[beta][double prime]-alumina
Journal Article
·
· Chemistry of Materials; (United States)
OSTI ID:6768172
- Univ. of Pennsylvania, Philadelphia, PA (United States)
Molecular dynamics (MD) simulation has been applied to a study of structure, ion motion, and superlattice formation in the fast ion conductor, sodium(I)-[beta][double prime]-alumina. The results reproduce, in a general way, the curved variation of ionic conductivity with temperature observed in an Arrhenius-type plot of single-crystal conductivity data for the compound. The curvature in the conductivity plot may be explained as resulting from an evolution in the conduction mechanism from a vacancy mechanism at high temperatures to highly correlated superlattice motion at lower temperatures. A correlation is seen between the location of Mg(II) ions in the spinel blocks and the ion/vacancy arrangement in the conduction layers. 17 refs., 10 figs.
- OSTI ID:
- 6768172
- Journal Information:
- Chemistry of Materials; (United States), Journal Name: Chemistry of Materials; (United States) Vol. 4:1; ISSN CMATEX; ISSN 0897-4756
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
36 MATERIALS SCIENCE
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALUMINIUM COMPOUNDS
ALUMINIUM OXIDES
ARRHENIUS EQUATION
CHALCOGENIDES
DYNAMICS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
EQUATIONS
IONIC CONDUCTIVITY
MAGNESIUM COMPOUNDS
MATHEMATICAL MODELS
MECHANICS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SODIUM COMPOUNDS
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
360204* -- Ceramics
Cermets
& Refractories-- Physical Properties
ALKALI METAL COMPOUNDS
ALKALINE EARTH METAL COMPOUNDS
ALUMINIUM COMPOUNDS
ALUMINIUM OXIDES
ARRHENIUS EQUATION
CHALCOGENIDES
DYNAMICS
ELECTRIC CONDUCTIVITY
ELECTRICAL PROPERTIES
EQUATIONS
IONIC CONDUCTIVITY
MAGNESIUM COMPOUNDS
MATHEMATICAL MODELS
MECHANICS
OXIDES
OXYGEN COMPOUNDS
PHYSICAL PROPERTIES
SODIUM COMPOUNDS
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K