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

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dc.identifier.uri http://dx.doi.org/10.15488/2191
dc.identifier.uri http://www.repo.uni-hannover.de/handle/123456789/2216
dc.contributor.author Zahn, Dirk
dc.contributor.author Herrmann, Sven
dc.contributor.author Heitjans, Paul
dc.date.accessioned 2017-11-01T09:25:06Z
dc.date.available 2017-11-01T09:25:06Z
dc.date.issued 2011
dc.identifier.citation 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
dc.description.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. eng
dc.language.iso eng
dc.publisher Cambridge : Royal Society of Chemistry
dc.relation.ispartofseries Physical Chemistry Chemical Physics 13 (2011), Nr. 48
dc.rights 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.
dc.subject BaLiF3 eng
dc.subject NMR spectroscopy eng
dc.subject ionic conductivity eng
dc.subject.ddc 540 | Chemie ger
dc.title On the mechanisms of ionic conductivity in BaLiF3: A molecular dynamics study
dc.type article
dc.type Text
dc.relation.issn 1463-9076
dc.relation.doi https://doi.org/10.1039/c1cp22495f
dc.bibliographicCitation.issue 48
dc.bibliographicCitation.volume 13
dc.bibliographicCitation.firstPage 21492
dc.bibliographicCitation.lastPage 21495
dc.description.version publishedVersion
tib.accessRights frei zug�nglich


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