Lithium ion motion in LiZr2(PO(sub 4))(sub 3)

Article Abstract:

A molecular dynamic simulation was employed by using an interionic potential to investigate lithium (Li) ion motion in the rigid framework of PO4 tetrahedra and ZrO6 octahedra of LiZr(sub 2)(PO(sub 4))(sub 3), a Nasicon-type superionic conductor. The result indicates that the frequency of vibration of Li ion in the two sites was found strongly dependent on the geometry of the void space at the sites dictated by the potential energy surface.

Zirconium, Simulation methods, Simulation

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Local structural studies of LiCr(sub y)Mn(sub 2-y)O4 cathode materials for Li-ion batteries

Article Abstract:

The local crystal structure of spinel-type solid solutions, LiCr(sub y)Mn(sub 2-y)O4 was studied by molecular dynamics (MD) and extended x-ray absorption fine structure (EXAFS) respectively. The force constant k derived from MD derived from MD simulation increases by substituting Cr(super 3+) ion for Mn(super 3+) ion, and this corresponds to the strengthening of the bond between a transition metal cation and an oxide ion.

Chromium, Chemistry, Physical and theoretical, Physical chemistry, Chromium (Metal)

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Molecular dynamics simulations of LiCo(sub y)Mn(sub 2-y)O4 cathode materials for rechargeable Li ion batteries

Article Abstract:

Molecular dynamics (MD) simulations were performed for the spinel solid-solution, LiCo(sub y)Mn(sub 2-y)O4 in combination with experimental methods, X-ray diffraction (XRD), and infrared spectroscopy. The results indicated the reinforcement of chemical bonds by Co substitution, which was supported by infrared absorption spectra.

Manganese, X-ray diffraction, Optical properties

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