Computational Materials Group

Atomistic Modeling of Bulk Alloys, Surfaces and Interfaces
A theory on atomistic modeling and a computer software package have been developed at Glenn Research Center. These computational tools are geared towards applications to structure and compositional analysis. This BFS (Bozzolo-Ferrante-Smith) theory for alloys is a new semiempirical method for calculating alloy energetics and has been implemented for a variety of science problems, including atomic force microscopy modeling, surface segregation, alloy surfaces, surface alloys and thin film growth. This theory and its software package have also shown considerable promise in assisting alloy development projects, particularly in the area of intermetallics.

The program joins the growing trend of using fast, efficient and economical computer-based physical theories for aiding in the experimental development of new materials and the determination of properties inaccessible to experiment. Using this BFS modeling package has allowed the experimentalist to decrease the number of syntheses. This program is sponsored by the Aerospace Propulsion and Power Program at NASA Glenn Research Center, through the Higher Opeating Temperature Propulsion Components (HOTPC) project.

For more information contact Dr. Guillermo H. Bozzolo, 216.433.5824.

The BFS Chronological Bibliography