Issue 41, 2011

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

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

Article information

Article type
Paper
Submitted
17 Feb 2011
Accepted
19 Jul 2011
First published
19 Sep 2011

J. Mater. Chem., 2011,21, 16365-16372

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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