CAREER: Configurational Defect Arrangements in Multi- Component Oxides

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9501856 Ceder This CAREER proposal contains both educational and research components. The educational part involves the development of a Computing Initiative in the Materials Science and Engineering department at MIT. The investigator is contributing towards the integration of the teaching of modelling and computation in materials into both the undergraduate and graduate curricula. He is working with software and hardware vendors to support this initiative and is setting up a support structure for the instructors of the core materials classes. He is developing a new graduate course on computational materials science. The research component develops methods used to predict phase diagrams and defect arrangements in multi-component oxides. This approach makes it possible to predict defect arrangements in oxides. Two applications on which attention is being focused are stabilized zirconias and order-disorder in the pyrochlore-forming oxides. %%% As part of NSF's new CAREER program geared toward academically young investigators, this project involves both educational and research components. The educational part supports the development of a Computing Initiative in the Materials Science and Engineering department at MIT. The investigator is contributing towards the integration of the teaching of modelling and computation in materials into both the undergraduate and graduate curricula. He is working with software and hardware vendors to support this initiative and is setting up a support structure for the instructors of the core materials classes. He is developing a new graduate course on computational materials science. The research component develops methods used to predict phase diagrams and defect arrangements in multi-component oxides, which are both of scientific and technological interest. This approach makes it possible to predict defect arrangements in oxides. Such work leads to a better understanding of the relation between composition, the rmal treatment, and properties of a system, and therefore ultimately to better materials. ***