Pareto-optimal alloys

被引：41

作者：

Bligaard, T ^{[1
]}

Jóhannesson, GH ^{[1
]}

Ruban, AV ^{[1
]}

Skriver, HL ^{[1
]}

Jacobsen, KW ^{[1
]}

Norskov, JK ^{[1
]}

机构：

[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Phys, DK-2800 Lyngby, Denmark

来源：

APPLIED PHYSICS LETTERS | 2003年 / 83卷 / 22期

关键词：

D O I：

10.1063/1.1631051

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

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. (C) 2003 American Institute of Physics.

引用

页码：4527 / 4529

页数：3

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