Simulations were performed of the intercalation of lithium ions, from a lithium metasilicate glass, into V2O5 crystals oriented with their (001) and (010) planes parallel to the interface. The simulations showed that lithium ions had higher mobility into the (010)-oriented interface than into the (001)-oriented interface. The energy barriers for Li motion in the <010> and <001> directions were determined to be 0.87eV and 2.47eV in V2O5 and 0.81eV and 1.79eV in δ-LiV2O5, respectively. The higher energy barrier in the <001> direction caused an accumulation of lithium ions between the crystal planes. For approximately the same volume, the (010)V2O5/glass interface and an amorphous V2O5/glass interface contained 46 and 45% more lithium ions, respectively, than the (001)V2O5/glass interface.

Molecular Dynamics Simulation of the Effect of Crystal Orientation on Lithium-Ion Diffusion at the V2O5/Li2SiO3 Interface. Garcia, M.E., Garofalini, S.H.: Journal of the Electrochemical Society, 1999, 146[3], 840-9