TY - JOUR
T1 - Fast ion conduction in cubic perovskite structures
T2 - An ion dynamics study of NaMgF3
AU - Cheeseman, P. A.
AU - Angell, C. A.
N1 - Funding Information:
This work has been supported by the NSF under Grant Nos. DMR77-23798 and DMR-8007053.
PY - 1981/10
Y1 - 1981/10
N2 - The origin of fast ion conduction in certain perovskites near their fusion points is not obvious, since they do not contain unoccupied equivalent cation or anion sites as do many other fast ion conductors. We report an ion dynamics simulation study of the perfect NaMgF3 structure which yields the correct lattice energy to 1% but which, unlike the case of CaF2, shows no diffusion of either cationic or anionic species, even under strong superheating. Since this indicates, for the laboratory material, a mechanism involving defects which form slowly on the computation time scale, or are excluded, we have investigated the consequences of introducing populations of defects into the simulated structure. Fluoride ion mobility has been observed in three cases, the most active one involving a novel cation-site exchange defect.
AB - The origin of fast ion conduction in certain perovskites near their fusion points is not obvious, since they do not contain unoccupied equivalent cation or anion sites as do many other fast ion conductors. We report an ion dynamics simulation study of the perfect NaMgF3 structure which yields the correct lattice energy to 1% but which, unlike the case of CaF2, shows no diffusion of either cationic or anionic species, even under strong superheating. Since this indicates, for the laboratory material, a mechanism involving defects which form slowly on the computation time scale, or are excluded, we have investigated the consequences of introducing populations of defects into the simulated structure. Fluoride ion mobility has been observed in three cases, the most active one involving a novel cation-site exchange defect.
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U2 - 10.1016/0167-2738(81)90325-8
DO - 10.1016/0167-2738(81)90325-8
M3 - Article
AN - SCOPUS:0019625910
SN - 0167-2738
VL - 5
SP - 597
EP - 599
JO - Solid State Ionics
JF - Solid State Ionics
IS - C
ER -