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@article{Fossati:2017:10.1039/C6TA10274C,
author = {Fossati, PC and Grimes, RW},
doi = {10.1039/C6TA10274C},
journal = {Journal of Materials Chemistry A},
pages = {5321--5331},
title = {Cation ordering and oxygen transport behaviour in Sr1−3x/2LaxTiO3 perovskites},
url = {http://dx.doi.org/10.1039/C6TA10274C},
volume = {5},
year = {2017}
}

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TY  - JOUR
AB  - Molecular dynamics simulations and genetic algorithms are used to identify the mechanisms by which oxygen is transported through the Sr1−3x/2LaxTiO3 family of perovskites as a function of x. Across this compositional range the relative stability of ordered structures and random arrangements of cations and vacancies on the A sublattice is established. O and Ti Frenkel pair formation is then predicted for the considered compositions. These results show that Ti defects are more favourable for all La-containing compositions, but have a larger defect volume than O defects for low x. Oxygen diffusion at high temperature is determined using Molecular dynamics simulations. Two types of oxygen transport mechanisms are identified, that each contribute to oxygen diffusion in ordered structures. These mechanism involve transient O and Ti defects respectively, and provide means for O ions to swap positions. Depending on cation ordering, they can be correlated in space, which causes qualitatively different diffusion patterns.
AU  - Fossati,PC
AU  - Grimes,RW
DO  - 10.1039/C6TA10274C
EP  - 5331
PY  - 2017///
SN  - 2050-7496
SP  - 5321
TI  - Cation ordering and oxygen transport behaviour in Sr1−3x/2LaxTiO3 perovskites
T2  - Journal of Materials Chemistry A
UR  - http://dx.doi.org/10.1039/C6TA10274C
UR  - http://hdl.handle.net/10044/1/44815
VL  - 5
ER  -

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