Combined electronic structure and evolutionary search approach to materials design

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

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Abstract

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.
Original languageEnglish
JournalPhysical Review Letters
Volume88
Issue number25
Pages (from-to)255506
ISSN0031-9007
DOIs
Publication statusPublished - 2002

Bibliographical note

Copyright (2002) American Physical Society

Keywords

  • OPTIMIZATION
  • MATERIALS SCIENCE

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