On the mechanisms of ionic conductivity in BaLiF3: A molecular dynamics study

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Zahn, D.; Herrmann, S.; Heitjans, P.: On the mechanisms of ionic conductivity in BaLiF3: A molecular dynamics study. In: Physical Chemistry Chemical Physics 13 (2011), Nr. 48, S. 21492-21495. DOI: https://doi.org/10.1039/c1cp22495f

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Abstract: 
The mechanisms of ionic conductivity in BaLiF3 are investigated using molecular simulations. Direct molecular dynamics simulations of (quasi) single crystalline super cell models hint at the preferred mobility mechanism which is based on fluoride interstitial (and to a smaller extent F- vacancy) migration. Analogous to previous modeling studies, the energy related to Frenkel defect formation in the ideal BaLiF3 crystal was found as 4-5 eV which is in serious controversy to the experimentally observed activation barrier to ionic conductivity of only 1 eV. However, this controversy could be resolved by incorporating Ba2+ ↔ Li+ exchange defects into the elsewise single crystalline model systems. Indeed, in the neighborhood of such cation exchange defects the F- Frenkel defect formation energy was identified to reduce to 1.3 eV whilst the cation exchange defect itself is related to a formation energy of 1.0 eV. Thus, our simulations hint at the importance of multiple defect scenarios for the ionic conductivity in BaLiF3. © 2011 the Owner Societies.
License of this version: Es gilt deutsches Urheberrecht. Das Dokument darf zum eigenen Gebrauch kostenfrei genutzt, aber nicht im Internet bereitgestellt oder an Außenstehende weitergegeben werden. Dieser Beitrag ist aufgrund einer (DFG-geförderten) Allianz- bzw. Nationallizenz frei zugänglich.
Document Type: article
Publishing status: publishedVersion
Issue Date: 2011
Appears in Collections:Naturwissenschaftliche Fakultät

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pos. country downloads
total perc.
1 image of flag of Germany Germany 57 66.28%
2 image of flag of United States United States 8 9.30%
3 image of flag of China China 6 6.98%
4 image of flag of Japan Japan 4 4.65%
5 image of flag of Italy Italy 2 2.33%
6 image of flag of Hungary Hungary 2 2.33%
7 image of flag of Netherlands Netherlands 1 1.16%
8 image of flag of Canada Canada 1 1.16%
9 image of flag of Australia Australia 1 1.16%
10 image of flag of Austria Austria 1 1.16%
    other countries 3 3.49%

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