Pareto-optimal alloys

Thomas Bligaard; Gisli Holmar Johannesson; Andrei Ruban; Hans Lomholt Skriver; Karsten Wedel Jacobsen; Jens Kehlet Nørskov

doi:10.1063/1.1631051

Pareto-optimal alloys

Thomas Bligaard, Gisli Holmar Johannesson, Andrei Ruban, Hans Lomholt Skriver, Karsten Wedel Jacobsen, Jens Kehlet Nørskov

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Abstract

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.

Original language	English
Journal	Applied Physics Letters
Volume	83
Issue number	22
Pages (from-to)	4527-4529
ISSN	0003-6951
DOIs	https://doi.org/10.1063/1.1631051
Publication status	Published - 2003

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Copyright (2003) American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

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AU - Ruban, Andrei

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AU - Jacobsen, Karsten Wedel

AU - Nørskov, Jens Kehlet

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Pareto-optimal alloys

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