1 Department of Physics, Technical University of Denmark2 Theoretical Atomic-scale Physics, Department of Physics, Technical University of Denmark3 Department of Chemistry, Technical University of Denmark4 Centre for Catalysis and Sustainable Chemistry, Department of Chemistry, Technical University of Denmark5 unknown6 Department of Chemical and Biochemical Engineering, Technical University of Denmark
We describe some recent advances in the methodology of using electronic structure calculations for materials design. The methods have been developed for the design of ordered metallic alloys and metal alloy catalysts, but the considerations we present are relevant for the atomic-scale computational design of other materials as well. A central problem is how to treat the huge number of compounds that can be envisioned by varying the concentrations and the number of the elements involved. We discuss various strategies for approaching this problem and show how one strategy has led to the computational discovery of a promising catalytic metal alloy surface with high reactivity and low cost.
M R S Bulletin, 2006, Vol 31, Issue 12, p. 986-990