Combined electronic structure and evolutionary search approach to materials design.
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.
Jóhannesson
G H
GH
Center for Atomic-Scale Materials Physics, Department of Physics, Technical University of Denmark, Lyngby, Denmark.
Bligaard
T
T
Ruban
A V
AV
Skriver
H L
HL
Jacobsen
K W
KW
Nørskov
J K
JK