Combined electronic structure and evolutionary search approach to materials design -: art. no. 255506

被引：235

作者：

Jóhannesson, GH ^{[1
]}

Bligaard, T ^{[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：

PHYSICAL REVIEW LETTERS | 2002年 / 88卷 / 25期

关键词：

D O I：

10.1103/PhysRevLett.88.255506

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We show that density functional theory calculations have reached an accuracy and speed making it possible to use them in conjunction with an evolutionary algorithm to search for materials with specific properties. The approach is illustrated by finding the most stable four component alloys out of the 192 016 possible fcc and bcc alloys that can be constructed out of 32 different metals. A number of well known and new "super alloys" are identified in this way.

引用

页码：2555061 / 2555065

页数：5

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