Combined electronic structure and evolutionary search approach to materials design
2002 (English)In: Physical Review Letters, ISSN 0031-9007, Vol. 88, no 25Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2002. Vol. 88, no 25
materials science, optimization
IdentifiersURN: urn:nbn:se:kth:diva-21673ISI: 000176554800023OAI: oai:DiVA.org:kth-21673DiVA: diva2:340371
QC 201005252010-08-102010-08-10Bibliographically approved