Molecular Dynamics Simulations of Li Insertion in a Nanocrystalline V 2 O 5 Thin Film Cathode
The behavior of lithium ion diffusion from an electrolyte into a polycrystalline layered cathode has been studied using molecular dynamics computer simulations. Lithium silicate glass was the model solid electrolyte whilethe cathode was a nanocrystalline vanadia with amorphous V 2 O 5 intergranular films (IGF) between the crystals. Nanosized V 2 O 5 crystals were aligned with their (001) planes parallel to electrolyte/cathode interface, rotated 90° from each other around this interface's normal in order to present two different orientations between the crystal planes for lithium intercalation via the amorphous vanadia IGF. A series of nanocrystalline vanadia cathodes with different IGF thicknesses was simulated to examine the effects of the IGF thickness on lithium transport into the cathodes. Results showed preferential diffusion of Li from the electrolyte into the amorphous vanadia IGF, with some of those Li diffusing into the crystalline V 2 O 5 from the IGF. Results also showed easier lithium diffusion from the IGF into the V 2 O 5 crystal along the (010) direction than along the (100) direction. Additionally, an optimum IGF thickness of 2.5-3.0 nm is suggested as being neither too thick to decrease the capacity of the cathode nor too thin to impede the transport of lithium from glassy electrolyte into the cathode.
Molecular dynamics simulations of Li transport between cathode crystals
The molecular dynamics (MD) computer simulation technique has been used to study the effect of an amorphous intergranular film (IGF) present in a polycrystalline cathode on Li transport. The solid electrolyte is a model lithium silicate glass while the cathode is a nanocrystalline vanadia with an amorphous V2O5 IGF separating the crystals. Thin (� 1 to a few nanometer thick) IGFs are known to be present in most polycrystalline oxide materials. However, the role of such a film on Li transport in oxide cathodes has not been addressed. Current scanning probe microscopy (SPM) studies have shown that the orientation of the layered nanocrystalline vanadia crystals near the cathode/solid electrolyte interface is not optimized for Li ion transport. While the precise structure of the material between the crystals has not been identified, initially it can be initially considered as likely to be a thin non-crystalline (amorphous) film. This is based on the ubiquitous presence of such a structure in other polycrystalline oxides. Also, and with more relevance to the materials used in thin film batteries, an amorphous film can be expected to form between nanocrystals that crystallized from an amorphous matrix, as would be the case in a deposited thin film cathode. Consistent with simulations of Li transport in amorphous vanadia, the current simulations show that Li ions diffuse more rapidly into the amorphous intergranular thin film than into the layered vanadia with the (0 0 1) planes parallel to the cathode/electrolyte interface. # 2002 Elsevier Science B.V. All rights reserved.
„Kationenreiche”︁ Oxide Die Kristallstruktur von Li3InO3
Li3InO3 kristallisiert trigonal, P3c1, mit a = 9,6064, c = 10,420A, c/a = 1,0647 und Z = 12 Li3InO3/Zelle sowie In1 in 2(a), In2: 4(d), In3: 6(f), ferner O1, O2, O3, Li1, Li2, Li3 je in 12 (g). Gemas Li2,3[4]{In□1/3}O2 liegt eine aufgefullte Schichtstruktur vom CdJ2-Typ vor. Berechnungen des Madelung-Anteiles der Gitterenergie [MAPLE] stutzen die rontgenographische Lokalisierung von Li und zeigen, warum In2, O1, O2 und O3 aus Idealpositionen herausrucken. 
 
 
 
Li3InO3 crystallises trigonal, P3c1, with a = 9.6064, c = 10.420 A, c/a = 1.0647, Z = 12 and In1 in 2(a), In2: 4(d), In3: 6(f), and O1, O2, O3, Li1, Li2, Li3 each in 12 (g). According to Li2[4]{In□1/3}O2 Li3InO3 is a “stuffed derivative” of a layer structure of the CdJ2 type. Calculations of the Madelung Part of Lattice Energy [MAPLE] assure the localisation of Li by X-Ray work and explain why In2, O1, O2, and O3 depart from “ideal” positions.