Professeur agrégé

Group meeting 20/06/17

Filed in: Blog.Group-meeting-200617 · Modified on : Tue, 20 Jun 17

The study of the lattice defects of A2B2O7 pyrochlores is of particular interest, especially in the fluorite-pyrochlore boundaries. This Tuesday, I will be talking about a study of the mechanisms responsible for the nonstoichiometry of the oxygen content in A2B2O7 pyrochlores. Using a Mott-Littleton like approach to calculate the displacement of the ions paired with a Dick-Overhausser shell model for polarisation, they calculated the energies associated with the the different mechanisms that the surplus of oxygen in the compound. They did so for a large variety rare-earths A and metals B, plotting contour maps for the 6 lowest energy mechanisms. They also studied the effect of defect clustering on the energy associated with the 3 most-likely mechanism responsible for the nonstoichiometry.


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