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dc.contributor.authorTran, Richard
dc.contributor.authorXu, Zihan
dc.contributor.authorRadhakrishnan, Balachandran
dc.contributor.authorWinston, Donald
dc.contributor.authorSun, Wenhao
dc.contributor.authorPersson, Kristin A.
dc.contributor.authorOng, Shyue Ping
dc.date.accessioned2017-01-24T15:57:43Z
dc.date.available2017-01-24T15:57:43Z
dc.date.issued2016-09
dc.date.submitted2016-06
dc.identifier.issn2052-4463
dc.identifier.urihttp://hdl.handle.net/1721.1/106595
dc.description.abstractThe surface energy is a fundamental property of the different facets of a crystal that is crucial to the understanding of various phenomena like surface segregation, roughening, catalytic activity, and the crystal’s equilibrium shape. Such surface phenomena are especially important at the nanoscale, where the large surface area to volume ratios lead to properties that are significantly different from the bulk. In this work, we present the largest database of calculated surface energies for elemental crystals to date. This database contains the surface energies of more than 100 polymorphs of about 70 elements, up to a maximum Miller index of two and three for non-cubic and cubic crystals, respectively. Well-known reconstruction schemes are also accounted for. The database is systematically improvable and has been rigorously validated against previous experimental and computational data where available. We will describe the methodology used in constructing the database, and how it can be accessed for further studies and design of materials.en_US
dc.description.sponsorshipUnited States. Dept. of Energy. Office of Basic Energy Sciences (Grant EDCBEE)en_US
dc.language.isoen_US
dc.publisherNature Publishing Groupen_US
dc.relation.isversionofhttp://dx.doi.org/10.1038/sdata.2016.80en_US
dc.rightsCreative Commons Attribution 4.0 International Licenseen_US
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/en_US
dc.sourceNatureen_US
dc.titleSurface energies of elemental crystalsen_US
dc.typeArticleen_US
dc.identifier.citationTran, Richard et al. “Surface Energies of Elemental Crystals.” Scientific Data 3 (2016): 160080.en_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.mitauthorSun, Wenhao
dc.relation.journalScientific Dataen_US
dc.eprint.versionFinal published versionen_US
dc.type.urihttp://purl.org/eprint/type/JournalArticleen_US
eprint.statushttp://purl.org/eprint/status/PeerRevieweden_US
dspace.orderedauthorsTran, Richard; Xu, Zihan; Radhakrishnan, Balachandran; Winston, Donald; Sun, Wenhao; Persson, Kristin A.; Ong, Shyue Pingen_US
dspace.embargo.termsNen_US
dc.identifier.orcidhttps://orcid.org/0000-0002-8416-455X
mit.licensePUBLISHER_CCen_US


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