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Computational materials science is an approach to predicting the behavior of materials using computational methods to solve realistic models of relevant mechanisms and processes. Computational modeling provides a means of asking "what if" questions that are too difficult or too expensive to address experimentally. Depending on the material and the application, the models involved may be based on quantum mechanics, classical molecular mechanics or continuum mechanics. Our aim is to provide a basis for designing novel materials and/or to predict the relationship between material structure and performance in applications. In many cases of interest key events take place over a wide range of size and time scales so that the modeling needs to be multi-scale. Here at the University of North Texas we are carrying out computational modeling research on diverse properties of a wide range of materials including metals, ceramics, and ordered and disordered alloys. Current areas of research include aging effects on the performance of light weight and aerospace materials, catalysis and alternate energy generation, properties of disordered systems, the behavior nanostructured materials, and interaction of radiation with materials. A particular emphasis at the University of North Texas is fostering the close interaction between computational and experimental research. |
