Oxygen Ion Conduction in Pyrochlores

This report results from a contract tasking Imperial College London as follows: The contractor will investigate use of cellular automata (CA) algorithms to predict the growth of surface structures and the effects of the underlying substrate on the surface morphology. Structure/property maps will be generated using atomistic simulation calculations. Three systems will be investigated First the activation energy for oxygen ion conduction in pyrochlore oxides. Second the stability of the perovskite structure with particular reference to stoichiometry Third the structure type exhibited by AB2O4 compounds. The results of the research will be presented at the 102nd American Ceramic Society meeting at a Materials Directorate organized meeting and will be a published in the open literature. The original document contains color images.