Pareto-optimal alloys

Bligaard, Thomas; Jóhannesson, Gisli H.; Ruban, Andrei V.; Skriver, Hans L.; Jacobsen, Karsten W.; Nørskov, Jens K.
December 2003
Applied Physics Letters;12/1/2003, Vol. 83 Issue 22, p4527
Academic Journal
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The 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 cost. 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 cost. © 2003 American Institute of Physics.


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