Show simple item record Levy, O Hart, GLW Curtarolo, S 2011-04-15T16:46:13Z 2010-05-10
dc.identifier.citation Physical Review B - Condensed Matter and Materials Physics, 2010, 81 (17)
dc.identifier.issn 1098-0121
dc.description.abstract The ability to predict the existence and crystal type of ordered structures of materials from their components is a major challenge of current materials research. Empirical methods use experimental data to construct structure maps and make predictions based on clustering of simple physical parameters. Their usefulness depends on the availability of reliable data over the entire parameter space. Recent development of high-throughput methods opens the possibility to enhance these empirical structure maps by ab initio calculations in regions of the parameter space where the experimental evidence is lacking or not well characterized. In this paper we construct enhanced maps for the binary alloys of hcp metals, where the experimental data leaves large regions of poorly characterized systems believed to be phase separating. In these enhanced maps, the clusters of noncompound-forming systems are much smaller than indicated by the empirical results alone. © 2010 The American Physical Society.
dc.language.iso en_US en_US
dc.relation.ispartof Physical Review B - Condensed Matter and Materials Physics
dc.relation.isversionof 10.1103/PhysRevB.81.174106
dc.title Structure maps for hcp metals from first-principles calculations
dc.type Journal Article
dc.description.version Version of Record en_US 2010-5-1 en_US
duke.description.endpage 174106 en_US
duke.description.issue 17 en_US
duke.description.startpage 174106 en_US
duke.description.volume 81 en_US
dc.relation.journal Physical Review B en_US
pubs.issue 17
pubs.organisational-group /Duke
pubs.organisational-group /Duke/Institutes and Provost's Academic Units
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives
pubs.organisational-group /Duke/Institutes and Provost's Academic Units/Initiatives/Energy Initiative
pubs.organisational-group /Duke/Pratt School of Engineering
pubs.organisational-group /Duke/Pratt School of Engineering/Electrical and Computer Engineering
pubs.organisational-group /Duke/Pratt School of Engineering/Mechanical Engineering and Materials Science
pubs.organisational-group /Duke/Trinity College of Arts & Sciences
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Chemistry
pubs.organisational-group /Duke/Trinity College of Arts & Sciences/Physics
pubs.publication-status Published
pubs.volume 81
dc.identifier.eissn 1550-235X

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