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dc.contributor.author Levy, O
dc.contributor.author Hart, GL
dc.contributor.author Curtarolo, S
dc.coverage.spatial United States
dc.date.accessioned 2011-06-21T17:26:25Z
dc.date.issued 2010-04-07
dc.identifier http://www.ncbi.nlm.nih.gov/pubmed/20218599
dc.identifier.citation J Am Chem Soc, 2010, 132 (13), pp. 4830 - 4833
dc.identifier.uri http://hdl.handle.net/10161/4053
dc.description.abstract Predicting from first-principles calculations whether mixed metallic elements phase-separate or form ordered structures is a major challenge of current materials research. It can be partially addressed in cases where experiments suggest the underlying lattice is conserved, using cluster expansion (CE) and a variety of exhaustive evaluation or genetic search algorithms. Evolutionary algorithms have been recently introduced to search for stable off-lattice structures at fixed mixture compositions. The general off-lattice problem is still unsolved. We present an integrated approach of CE and high-throughput ab initio calculations (HT) applicable to the full range of compositions in binary systems where the constituent elements or the intermediate ordered structures have different lattice types. The HT method replaces the search algorithms by direct calculation of a moderate number of naturally occurring prototypes representing all crystal systems and guides CE calculations of derivative structures. This synergy achieves the precision of the CE and the guiding strengths of the HT. Its application to poorly characterized binary Hf systems, believed to be phase-separating, defines three classes of alloys where CE and HT complement each other to uncover new ordered structures.
dc.format.extent 4830 - 4833
dc.language eng
dc.language.iso en_US en_US
dc.relation.ispartof J Am Chem Soc
dc.relation.isversionof 10.1021/ja9105623
dc.title Uncovering compounds by synergy of cluster expansion and high-throughput methods.
dc.title.alternative en_US
dc.type Journal Article
dc.description.version Version of Record en_US
duke.date.pubdate 2010-4-7 en_US
duke.description.endpage 4833 en_US
duke.description.issue 13 en_US
duke.description.startpage 4830 en_US
duke.description.volume 132 en_US
dc.relation.journal Journal of the American Chemical Society en_US
pubs.author-url http://www.ncbi.nlm.nih.gov/pubmed/20218599
pubs.issue 13
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 132
dc.identifier.eissn 1520-5126

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