de.mpg.escidoc.pubman.appbase.FacesBean
Deutsch
 
Hilfe Wegweiser Impressum Kontakt Einloggen
  DetailsucheBrowse

Datensatz

DATENSATZ AKTIONENEXPORT

Freigegeben

Zeitschriftenartikel

Molecular Dynamics Modeling of Nanoscale CaF2/BaF2 Heterolayer Structures

MPG-Autoren
http://pubman.mpdl.mpg.de/cone/persons/resource/persons126922

Zahn,  D.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons126655

Hochrein,  O.
Max Planck Institute for Chemical Physics of Solids, Max Planck Society;

Externe Ressourcen
Es sind keine Externen Ressourcen verfügbar
Volltexte (frei zugänglich)
Es sind keine frei zugänglichen Volltexte verfügbar
Ergänzendes Material (frei zugänglich)
Es sind keine frei zugänglichen Ergänzenden Materialien verfügbar
Zitation

Zahn, D., Hochrein, O., Guo, X., & Maier, J. (2009). Molecular Dynamics Modeling of Nanoscale CaF2/BaF2 Heterolayer Structures. Journal of Physical Chemistry C, 113, 1315-1319. doi:10.1021/jp808658g.


Zitierlink: http://hdl.handle.net/11858/00-001M-0000-0015-25A8-B
Zusammenfassung
We present a transferable technique for the preparation of atomistic models mimicking ion conductor heterolayers grown by molecular beam epitaxy. On this basis, CaF2/BaF2 sandwich structures involving (100), (110), and (111.) interfaces were explored. Our molecular dynamics simulations reveal a close interplay of interface-driven lattice deformation and resulting dislocations with the fluoride ion redistribution and local conductivity. From this, an interfacial core region of about 1 nm thickness can be assessed, accompanied by a space charge zone in BaF2 that is, however, three times thicker. Significant conductivity effects owing to charge carrier redistribution are found, which are closely related to the experimental results on this system.