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dc.contributor.authorDoe, Robert E.
dc.contributor.authorPersson, Kristin A.
dc.contributor.authorHautier, Geoffroy
dc.contributor.authorCeder, Gerbrand
dc.date.accessioned2010-03-15T12:17:56Z
dc.date.available2010-03-15T12:17:56Z
dc.date.issued2009-04
dc.date.submitted2009-03
dc.identifier.issn1099-0062
dc.identifier.urihttp://hdl.handle.net/1721.1/52567
dc.description.abstractFirst principles calculations have been used to explore the Li–Bi–F ternary phase diagram. Our results confirm the thermodynamic stability of previously observed phases and find no new phases in this system. Electrochemical voltage profiles for the reaction of Li and BiF3 are in reasonable agreement with experiment. The driving force to form ternary Li–Bi–F intermediates is small. We also investigated the effect of particle size on the reaction voltage and find a potential decrease when nanoscale vs bulk Bi forms upon reacting BiF[subscript 3] with Li.en
dc.description.sponsorshipPittsburgh Supercomputing Centeren
dc.description.sponsorshipIntelligence Community Postdoctoral Research Fellowship Program (award no. HM1582-06- 1-2012)en
dc.language.isoen_US
dc.publisherThe Electrochemical Societyen
dc.relation.isversionofhttp://dx.doi.org/10.1149/1.3117249en
dc.rightsArticle is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use.en
dc.sourceauthor/dept web pageen
dc.titleFirst Principles Study of the Li-Bi-F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithiumen
dc.typeArticleen
dc.identifier.citationDoe, Robert E. et al. “First Principles Study of the Li--Bi--F Phase Diagram and Bismuth Fluoride Conversion Reactions with Lithium.” Electrochemical and Solid-State Letters 12.7 (2009): A125-A128. © 2009 The Electrochemical Societyen
dc.contributor.departmentMassachusetts Institute of Technology. Department of Materials Science and Engineeringen_US
dc.contributor.approverCeder, Gerbrand
dc.contributor.mitauthorDoe, Robert E.
dc.contributor.mitauthorPersson, Kristin A.
dc.contributor.mitauthorHautier, Geoffroy
dc.contributor.mitauthorCeder, Gerbrand
dc.relation.journalElectrochemical and Solid-State Lettersen
dc.eprint.versionFinal published versionen
dc.type.urihttp://purl.org/eprint/type/JournalArticleen
eprint.statushttp://purl.org/eprint/status/PeerRevieweden
dspace.orderedauthorsDoe, Robert E.; Persson, Kristin A.; Hautier, Geoffroy; Ceder, Gerbranden
mit.licensePUBLISHER_POLICYen
mit.metadata.statusComplete


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