Physics – Condensed Matter – Materials Science
Scientific paper
2003-10-29
Physics
Condensed Matter
Materials Science
5 pages, 2 figures, To be published in Appl. Phys. Lett
Scientific paper
10.1063/1.1631051
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact that the optimal material for a given application is usually a compromise between a number of materials properties and the price. In this letter we present a database consisting of the lattice parameters, bulk moduli, and heats of formation for over 64,000 ordered metallic alloys, which has been established by direct first-principles density-functional-theory calculations. Furthermore, we use a concept from economic theory, the Pareto-optimal set, to determine optimal alloy solutions for the compromise between low compressibility, high stability and price.
Bligaard Thomas
Jacobsen Karsten W.
Johannesson Gisli H.
Norskov Jens K.
Ruban Andrei V.
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