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Issue 41, 2011
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Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material

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Abstract

We present a molecular dynamics study of Li+ jump frequencies in the olivine LiFePO4 cathode material. Besides the principal diffusion pathways along [010] we also find relevant particle motion along [001]. We produce a very detailed landscape of many-particle motion, consistent with the complex nature of the diffusion phenomenon. Patterns of Frenkel defect creation and migration are described in stoichiometric, defect-free LiFePO4 as well as in the presence of antisite defects. We stress the importance of many-particle Li hoppings to capture diffusion and transport processes in detail.

Graphical abstract: Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material

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Article information


Submitted
17 Feb 2011
Accepted
19 Jul 2011
First published
19 Sep 2011

J. Mater. Chem., 2011,21, 16365-16372
Article type
Paper

Atomistic investigation of Li+ diffusion pathways in the olivine LiFePO4 cathode material

S. E. Boulfelfel, G. Seifert and S. Leoni, J. Mater. Chem., 2011, 21, 16365
DOI: 10.1039/C1JM10725A

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