Skip to main content Accessibility help
×
Home

Dynamic Pathway Models for Ion Transport in Nanostructured Heterolayers

  • Stefan Adams (a1) and Esther S Tan (a2)

Abstract

The influence of local structure variations on the charge transport properties are still not well understood at an atomic level. In this work the experimentally observed drastic conductivity enhancement in epitactic stacks of BaF2:CaF2 heterolayers compared to any of the two fluoride ion conducting phases is reproduced by molecular dynamics simulations and analyzed in detail with particular emphasis on the variation of properties with the distance to the two-phase boundary. Ion mobility varies with the distance to the interface but remains significantly enhanced throughout the modeled layers when compared to bulk materials.

The bond valence method is utilized to study correlations between the conductivity enhancement and the microstructure. A time-averaged violation of local electroneutrality postulated in the mesoscopic multiphase model is verified by the bond valence analysis of the molecular dynamics simulation trajectories. The variation of the ion mobility can be related to the extension of clusters of unoccupied accessible pathway regions.

Copyright

References

Hide All
1. Lee, J.S., Adams, S., and Maier, J.; J. Electrochem. Soc. 147, 2407 (2000).
2. Sata, N., Eberman, K., Eberl, K. and Maier, J.; Nature 408, 946 (2000).
3. Sayle, D.C., Doig, J.A., Parker, S.C., Watson, G.W.; Chem. Commun., 2003, 1804.
4. Sayle, D. C., Doig, J. A., Parker, S.C., Watson, G.W. and Sayle, T.X.T., Phys. Chem. Chem. Phys. 7, 16 (2005).
5. Adams, S.; Solid State Ionics 177, 1625 (2006).
6. Adams, S. & Swenson, J.; Ionics 10, 396 (2004).
7. Adams, S.. Bull. Mater. Sci. 29, 587 (2006).
8. Jin-Philipp, N. Y., Sata, N., Maier, J., Scheu, C., Hahn, K., Kelsch, M. and Rühle, M., J. Chem. Phys. 120, 2375 (2004).
9. Adams, S., http:// kristall.uni-mki.gwdg.de/softBV

Keywords

Related content

Powered by UNSILO

Dynamic Pathway Models for Ion Transport in Nanostructured Heterolayers

  • Stefan Adams (a1) and Esther S Tan (a2)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.