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Cahn-Hilliard Reaction Model for Isotropic Li-ion Battery Particles

Published online by Cambridge University Press:  12 June 2013

Yi Zeng  and
Martin Z. Bazant
Yi Zeng
Affiliation:
Department of Mathematics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139-4307, U.S.A.
Martin Z. Bazant
Affiliation:
Department of Mathematics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139-4307, U.S.A. Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139-4307, U.S.A.
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Abstract

Using the recently developed Cahn-Hilliard reaction (CHR) theory, we present a simple mathematical model of the transition from solid-solution radial diffusion to two-phase shrinking-core dynamics during ion intercalation in a spherical solid particle. This general approach extends previous Li-ion battery models, which either neglect phase separation or postulate a spherical shrinking-core phase boundary under all conditions, 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 the diffusional chemical potential in the CHR theory. We also consider the effect of surface wetting or de-wetting by intercalated ions, which can lead to shrinking core phenomena with three distinct phase regions. The basic physics are illustrated by different cases, including a simple model of lithium iron phosphate (neglecting crystal anisotropy and coherency strain).

Keywords

intercalationenergy storagephase transformation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1542: Symposium G – Electrochemical Interfaces for Energy Storage and Conversion— Fundamental Insights from Experiments to Computations , 2013 , mrss13-1542-g02-01
Copyright
Copyright © Materials Research Society 2013 

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