An atomic- or electronic-level description of matter will be used as the basis for computer simulations of materials and devices. A variety of problems near the intersection of physics, chemistry, biology, engineering, and materials science will be studied with the overall goal of exploring the physical properties of materials and devices and providing detailed information on these properties that is not accessible experimentally. This project will provide the understanding and quantitative information that is necessary to improve the efficiencies of existing materials synthesis techniques and it will uncover new properties of materials that, inevitably, will be exploited in technological applications. Topics that will be studied include the structure and dynamics of silicate liquids and glasses, the performance, efficiency, and underlying thermodynamic principles of artificial and naturally-occurring nanomachines, and the structures, growth, and physical properties of nanostructured materials. While much can be learned using existing simulation techniques, there is much room for improvement of the accuracy of large-scale atomistic simulations of semiconducting materials. A goal of this project will be to develop new accurate force-fields for materials such as silicon, GaAs, and CdSe so that reliable simulations can be performed of the growth and assembly of clusters, nanocrystals, and nanorods. These simulations will be used to provide a better understanding of the relationships between the structures and physical properties of materials.
Fields of science
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