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dc.contributor.author Taylor, RH
dc.contributor.author Curtarolo, S
dc.contributor.author Hart, GLW
dc.date.accessioned 2011-04-15T16:46:14Z
dc.date.issued 2010-01-26
dc.identifier.citation Physical Review B - Condensed Matter and Materials Physics, 2010, 81 (2)
dc.identifier.issn 1098-0121
dc.identifier.uri http://hdl.handle.net/10161/3361
dc.description.abstract Magnesium-lithium (Mg-Li) alloys are among the lightest structural materials. Although considerable work has been done on the Mg-Li system, little is known regarding potential ordered phases. A first and rapid analysis of the system with the high-throughput method reveals an unexpected wealth of potentially stable low-temperature phases. Subsequent cluster expansions constructed for bcc and hcp superstructures extend the analysis and verify our high-throughput results. Of particular interest are those structures with greater than 13 at.% lithium, as they exhibit either partial or complete formation as a cubic structure. Order-disorder transition temperatures are predicted by Monte Carlo simulations to be in the range 200-500 K. © 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.81.024112
dc.title Ordered magnesium-lithium alloys: First-principles predictions
dc.type Journal Article
dc.description.version Version of Record en_US
duke.date.pubdate 2010-1-0 en_US
duke.description.endpage 24112 en_US
duke.description.issue 2 en_US
duke.description.startpage 24112 en_US
duke.description.volume 81 en_US
dc.relation.journal Physical Review B en_US
pubs.issue 2
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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