molecular dynamics simulations of cathode/glass interface behavior: effect of orientation on phase transformation, Li migration, and interface relaxation

摘要

The molecular dynamics (MD) computer simulation technique has been used to study electrolyte/cathode interfaces formed in Li-based thin film oxide solid state ionic devices at the atomistic level. The solid electrolytes are lithium silicate glasses while the Cathodes are V_2O_5 or WO_3 crystals. The work presented in this paper will focus on the behavior at the glass/V_2O_5 interface.