Details
| Original language | English |
|---|---|
| Pages (from-to) | 21492-21495 |
| Number of pages | 4 |
| Journal | Physical Chemistry Chemical Physics |
| Volume | 13 |
| Issue number | 48 |
| Publication status | Published - 28 Dec 2011 |
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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- General Physics and Astronomy
- Chemistry(all)
- Physical and Theoretical Chemistry
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In: Physical Chemistry Chemical Physics, Vol. 13, No. 48, 28.12.2011, p. 21492-21495.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - On the mechanisms of ionic conductivity in BaLiF3
T2 - A molecular dynamics study
AU - Zahn, Dirk
AU - Herrmann, Sven
AU - Heitjans, Paul
PY - 2011/12/28
Y1 - 2011/12/28
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=82655180419&partnerID=8YFLogxK
U2 - 10.1039/c1cp22495f
DO - 10.1039/c1cp22495f
M3 - Article
AN - SCOPUS:82655180419
VL - 13
SP - 21492
EP - 21495
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
SN - 1463-9076
IS - 48
ER -