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dc.contributor.authorZeng, Yi
dc.contributor.authorBazant, Martin Z.
dc.date.accessioned2014-12-29T22:01:09Z
dc.date.available2014-12-29T22:01:09Z
dc.date.issued2014-07
dc.date.submitted2013-09
dc.identifier.issn0036-1399
dc.identifier.issn1095-712X
dc.identifier.urihttp://hdl.handle.net/1721.1/92543
dc.description.abstractLithium-ion batteries exhibit complex nonlinear dynamics, resulting from diffusion and phase transformations coupled to ion-intercalation reactions. Using the recently developed Cahn--Hilliard reaction (CHR) theory, we investigate a simple mathematical model of ion intercalation in a spherical solid nanoparticle, which predicts transitions from solid-solution radial diffusion to two-phase shrinking-core dynamics. This general approach extends previous lithium-ion battery models, which either neglect phase separation or postulate a spherical shrinking-core phase boundary, by predicting phase separation only under appropriate circumstances. The effect of the applied current is captured by generalized Butler--Volmer kinetics, formulated in terms of diffusional chemical potentials, and the model consistently links the evolving concentration profile to the battery voltage. We examine sources of charge/discharge asymmetry, such as asymmetric charge transfer and surface “wetting" by ions within the solid, which can lead to three distinct phase regions. In order to solve the fourth-order nonlinear CHR initial-boundary-value problem, a control-volume discretization is developed in spherical coordinates. The basic physics are illustrated by simulating many representative cases, including a simple model of the popular cathode material, lithium iron phosphate (neglecting crystal anisotropy and coherency strain). Analytical approximations are also derived for the voltage plateau as a function of the applied current.en_US
dc.description.sponsorshipNational Science Foundation (U.S.). Graduate Research Fellowship Program (Grant 1122374)en_US
dc.description.sponsorshipSamsung-MIT Allianceen_US
dc.description.sponsorshipSamsung (Firm)en_US
dc.language.isoen_US
dc.publisherSociety for Industrial and Applied Mathematicsen_US
dc.relation.isversionofhttp://dx.doi.org/10.1137/130937548en_US
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_US
dc.sourceSociety for Industrial and Applied Mathematicsen_US
dc.titlePhase Separation Dynamics in Isotropic Ion-Intercalation Particlesen_US
dc.typeArticleen_US
dc.identifier.citationZeng, Yi, and Martin Z. Bazant. “Phase Separation Dynamics in Isotropic Ion-Intercalation Particles.” SIAM Journal on Applied Mathematics 74, no. 4 (January 2014): 980–1004. © 2014, Society for Industrial and Applied Mathematicsen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Chemical Engineeringen_US
dc.contributor.departmentMassachusetts Institute of Technology. Department of Mathematicsen_US
dc.contributor.mitauthorZeng, Yien_US
dc.contributor.mitauthorBazant, Martin Z.en_US
dc.relation.journalSIAM Journal on Applied Mathematicsen_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.orderedauthorsZeng, Yi; Bazant, Martin Z.en_US
mit.licensePUBLISHER_POLICYen_US
mit.metadata.statusComplete


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