MRS Proceedings

Articles

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

2013 MRS Spring Meeting.

Yi Zenga1 and Martin Z. Bazanta1a2

a1 Department of Mathematics, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139-4307, U.S.A.

a2 Department of Chemical Engineering, Massachusetts Institute of Technology, 77 Massachusetts Avenue, Cambridge, Massachusetts, 02139-4307, U.S.A.

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).

Key Words:

  • intercalation;
  • energy storage;
  • phase transformation
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