Media type: E-Article; Text Title: On the mechanisms of ionic conductivity in BaLiF3: A molecular dynamics study Contributor: Zahn, Dirk [Author]; Herrmann, Sven [Author]; Heitjans, Paul [Author] imprint: Cambridge : Royal Society of Chemistry, 2011 Published in: Physical Chemistry Chemical Physics 13 (2011), Nr. 48 Issue: published Version Language: English DOI: https://doi.org/10.15488/2191; https://doi.org/10.1039/c1cp22495f ISSN: 1463-9076 Keywords: ionic conductivity ; BaLiF3 ; NMR spectroscopy Origination: Footnote: Diese Datenquelle enthält auch Bestandsnachweise, die nicht zu einem Volltext führen. Description: 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. Access State: Open Access