Materials World Network: Discovering Novel Alloys via a Combined Computational and Experimental Approach

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This project is leading to the development of new platinum- and palladium-based alloys. Platinum and palladium alloys are important in environmental technologies (catalysts for reducing harmful gases and electrodes in fuel cells, for example) and are important economically in jewelry as well. The project combines both computer modeling and experiment, in collaboration with a group in South Africa that specializes in platinum and palladium research. The computer modeling tool and experimental expertise that is being developed will have use in other materials as well. The project is also providing advanced scientific training for U.S. students both at the graduate and undergraduate levels. The project participants include members of groups under-represented in physics (women and minorities).Using first-principles calculations, alloy modeling tools (e.g., cluster expansion), and experimental techniques (mechanical deformation, heat treatment, ion bombardment), new platinum and palladium alloys are being predicted and experimentally verified. The immediate goal of the project is to refine both computational and experimental techniques for finding new alloys and improving kinetics so that thermal equilibrium is reached. A long term goal is to extend the approaches to surface problems so that catalytic materials can be developed. The technological applications, particularly environmental ones, of platinum and palladium (cathodic uses, catalytic materials, etc.) make this project a timely one. Undergraduate and graduate students and members of under-represented groups are being mentored and financially supported.This MWN is co-funded by DMR-CMMT, DMR-OSP, and by the OISE Africa Region.