Structural Properties of Amorphous Vanadium Pentoxide Under Compression

Structural properties of amorphous vanadium pentoxide (V2O­5) under compression have been investigated by molecular dynamics simulation. A simulated amorphous V2O5 was composed of basic structural units of type VO5, VO6 at low-pressures and VO6, VO7 at high-pressures. These basic structural units were connected by vertex-, edge- and face- shared links to form a structural network. The random distribution of atoms and void clusters led to a high degree of disorder in V2O5 structure. Under compression, the fraction of average vertex-, edge- and face- shared links increased strongly. The number of void clusters (VCs) and void tubes (VTs) also increased as the large voids are divided into smaller voids. The obtained results demonstrate that the decreasing of cross-section and increasing of length in VTs mainly cause increasing the ion conductivity of amorphous V2O5.