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  Molecular Dynamics Modeling of Nanoscale CaF2/BaF2 Heterolayer Structures

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.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0015-25A8-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-0018-F50D-3
Genre: Journal Article

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 Creators:
Zahn, D.1, Author              
Hochrein, O.1, Author              
Guo, X., Author
Maier, J., Author
Affiliations:
1Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863404              

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 Abstract: 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.

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Language(s): eng - English
 Dates: 2009
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: Peer
 Identifiers: eDoc: 404489
ISI: 000262665600028
DOI: 10.1021/jp808658g
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Title: Journal of Physical Chemistry C
  Alternative Title : J. Phys. Chem. C
Source Genre: Journal
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Pages: - Volume / Issue: 113 Sequence Number: - Start / End Page: 1315 - 1319 Identifier: ISSN: 1932-7447