Atomic-Scale Investigation of Defects, Dopants, and Lithium Transport in the LiFePO4 Olivine-Type Battery Material

Abstract

Key issues relating to intrinsic defects, dopant incorporation, and lithium ion migration in the LiFePO4 electrode material have been investigated using well-established atomistic modeling techniques. Our simulation model shows good reproduction of the observed olivine-type structure of LiFePO4. The most favorable intrinsic defect is the Li-Fe “anti-site… (More)

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