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Cation ordering and oxygen transport behaviour in Sr1−3x/2LaxTiO3 perovskites
- Publication Year :
- 2017
- Publisher :
- Royal Society of Chemistry, 2017.
-
Abstract
- 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.
- Subjects :
- Range (particle radiation)
Renewable Energy, Sustainability and the Environment
Chemistry
Diffusion
Oxygen transport
chemistry.chemical_element
02 engineering and technology
General Chemistry
021001 nanoscience & nanotechnology
01 natural sciences
Oxygen
Relative stability
Ion
Crystallography
Molecular dynamics
Chemical physics
0103 physical sciences
Frenkel defect
General Materials Science
010306 general physics
0210 nano-technology
Subjects
Details
- Database :
- OpenAIRE
- Accession number :
- edsair.doi.dedup.....9a5d5affba44b409480bbd7d8c7fbe3e