Abstract:Molecular dynamics (MD) simulations with a dedicated force-field and our bond valence (BV) pathway analysis have been employed to reproduce and explain the experimentally observed ultrafast Li + transport in surface modified Li x FePO 4-δ as a consequence of heterogeneous doping, i.e. the Li + redistribution in the vicinity of the interface between Li x FePO 4 and a pyrophosphate glass surface layer. Over the usual working temperature range of LIBs Li + ion conductivity in the surface modified Li x FePO 4 phas… Show more
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