Pareto-optimal alloys

Research output: Contribution to journalJournal article – Annual report year: 2003Researchpeer-review

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Pareto-optimal alloys. / Bligaard, Thomas; Johannesson, Gisli Holmar; Ruban, Andrei; Skriver, Hans Lomholt; Jacobsen, Karsten Wedel; Nørskov, Jens Kehlet.

In: Applied Physics Letters, Vol. 83, No. 22, 2003, p. 4527-4529.

Research output: Contribution to journalJournal article – Annual report year: 2003Researchpeer-review

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@article{460f8266fdd0499592274d813df67b34,
title = "Pareto-optimal alloys",
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.",
author = "Thomas Bligaard and Johannesson, {Gisli Holmar} and Andrei Ruban and Skriver, {Hans Lomholt} and Jacobsen, {Karsten Wedel} and N{\o}rskov, {Jens Kehlet}",
note = "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.",
year = "2003",
doi = "10.1063/1.1631051",
language = "English",
volume = "83",
pages = "4527--4529",
journal = "Applied Physics Letters",
issn = "0003-6951",
publisher = "American Institute of Physics",
number = "22",

}

RIS

TY - JOUR

T1 - Pareto-optimal alloys

AU - Bligaard, Thomas

AU - Johannesson, Gisli Holmar

AU - Ruban, Andrei

AU - Skriver, Hans Lomholt

AU - Jacobsen, Karsten Wedel

AU - Nørskov, Jens Kehlet

N1 - 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.

PY - 2003

Y1 - 2003

N2 - 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.

AB - 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.

U2 - 10.1063/1.1631051

DO - 10.1063/1.1631051

M3 - Journal article

VL - 83

SP - 4527

EP - 4529

JO - Applied Physics Letters

JF - Applied Physics Letters

SN - 0003-6951

IS - 22

ER -