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Structure maps for hcp metals from first-principles calculations

dc.contributor.author Levy, O
dc.contributor.author Hart, GLW
dc.contributor.author Curtarolo, S
dc.date.accessioned 2011-04-15T16:46:13Z
dc.date.issued 2010-05-10
dc.identifier.issn 1098-0121
dc.identifier.uri http://hdl.handle.net/10161/3334
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
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
duke.date.pubdate 2010-5-1
duke.description.issue 17
duke.description.volume 81
dc.relation.journal Physical Review B
pubs.begin-page 174106
pubs.issue 17
pubs.organisational-group Chemistry
pubs.organisational-group Duke
pubs.organisational-group Electrical and Computer Engineering
pubs.organisational-group Mechanical Engineering and Materials Science
pubs.organisational-group Physics
pubs.organisational-group Pratt School of Engineering
pubs.organisational-group Trinity College of Arts & Sciences
pubs.publication-status Published
pubs.volume 81
dc.identifier.eissn 1550-235X


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