Structural Properties of Amorphous Vanadium Pentoxide Under Compression

Abstract

Structural properties of amorphous vanadium pentoxide (V2O­5) under compression investigated by molecular dynamics simulation. The simulated amorphous V2O5 is composed of basic structural units of type VO5, VO6 at low-pressure and VO6, VO7 at high-pressure. These basic structural units connected by vertex-, edge- and face- shared links to form a structural network. The random distribution of atom and void clusters leading to a high degree of disorder in the V2O5 structure. Under compression, the fraction of average vertex-, edge- and face- shared links increased strongly. The number of VCs and VTs also increases as the large voids are divided into smaller voids. Our results also elucidated the decreasing of cross-section and increasing of length in VTs are main causes for increasing ion conductivity of the amorphous V2O5.