Home News About Us Contact Contributors Disclaimer Privacy Policy Help FAQ

Home
Search
Quick Search
Advanced
Fulltext
Browse
Collections
Persons
My eDoc
Session History
Login
Name:
Password:
Documentation
Help
Support Wiki
Direct access to
document ID:


          Institute: MPI für Chemische Physik fester Stoffe     Collection: publications 2009     Display Documents



  history
ID: 404489.0, MPI für Chemische Physik fester Stoffe / publications 2009
Molecular Dynamics Modeling of Nanoscale CaF2/BaF2 Heterolayer Structures
Authors:Zahn, D.; Hochrein, O.; Guo, X.; Maier, J.
Language:English
Date of Publication (YYYY-MM-DD):2009
Title of Journal:Journal of Physical Chemistry C
Journal Abbrev.:J. Phys. Chem. C
Volume:113
Start Page:1315
End Page:1319
Review Status:Peer-review
Audience:Not Specified
Abstract / Description: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.
External Publication Status:published
Document Type:Article
Communicated by:Ina Wanschura
Affiliations:MPI für chemische Physik fester Stoffe
External Affiliations:[Zahn, Dirk; Hochrein, Oliver] Max Planck Inst Chem Phys Fester Stoffe, D-01187 Dresden, Germany.; [Guo, Xiangxin; Maier, Joachim] Max Planck Inst Festkorperforsch, D-70569 Stuttgart, Germany.
Identifiers:ISI:000262665600028 [ID No:1]
ISSN:1932-7447 [ID No:2]
The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.