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Ab initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH 4

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dc.contributor.authorAeberhard, Phillippe C
dc.contributor.authorWilliams, Stephen
dc.contributor.authorEvans, Denis
dc.contributor.authorRefson, Keith
dc.contributor.authorDavid, William
dc.date.accessioned2015-12-10T23:06:09Z
dc.date.issued2012
dc.date.updated2016-02-24T10:44:59Z
dc.description.abstractThe color-diffusion algorithm is applied to ab initio molecular dynamics simulation of hexagonal LiBH4 to determine the lithium diffusion coefficient and diffusion mechanisms. Even in the best solid lithium ion conductors, the time scale of ion diffusion
dc.identifier.issn0031-9007
dc.identifier.urihttp://hdl.handle.net/1885/62644
dc.publisherAmerican Physical Society
dc.rightsAuthor/s retain copyrighten_AU
dc.sourcePhysical Review Letters
dc.subjectKeywords: Ab initio; Ab initio molecular dynamics; Ab initio molecular dynamics simulation; Computational costs; Diffusion mechanisms; External fields; Ion diffusion; Linear-response theory; Lithium diffusion; Lithium ion conductors; Mobile species; Non equilibrium
dc.titleAb initio Nonequilibrium Molecular Dynamics in the Solid Superionic Conductor LiBH 4
dc.typeJournal article
dcterms.accessRightsOpen Accessen_AU
local.bibliographicCitation.issue9
local.bibliographicCitation.lastpage5
local.bibliographicCitation.startpage095901/1
local.contributor.affiliationAeberhard, Phillippe C, University of Oxford
local.contributor.affiliationWilliams, Stephen, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationEvans, Denis, College of Physical and Mathematical Sciences, ANU
local.contributor.affiliationRefson, Keith, University of Oxford
local.contributor.affiliationDavid, William, University of Oxford
local.contributor.authoruidWilliams, Stephen, u4072500
local.contributor.authoruidEvans, Denis, u7701170
local.description.notesImported from ARIES
local.identifier.absfor030704 - Statistical Mechanics in Chemistry
local.identifier.absseo970103 - Expanding Knowledge in the Chemical Sciences
local.identifier.ariespublicationU4217927xPUB720
local.identifier.citationvolume108
local.identifier.doi10.1103/PhysRevLett.108.095901
local.identifier.scopusID2-s2.0-84863101920
local.identifier.thomsonID000300943200009
local.type.statusPublished Version

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