Structure and silver ion transport in AgI-Ag₂MoO₄ glasses: a molecular dynamics study

Abstract

The structure and dynamics of silver ion conducting AgI-Ag₂MoO₄ glasses have been simulated by molecular dynamics simulation over a wide range of compositions. Formation of silver iodide like aggregates have been identified only in the AgI rich glasses. Increase in silver ion conductivity with an increase in AgI content in the glass is seen as in experiments. The dynamics of ion transport suggests that Ag⁺ ion transport occurs largely through paths connected by silver ion sites of mixed iodide-oxide coordination. The Van Hove correlation functions indicate that Ag⁺ ions prefer migration along the pathways formed with connected sites of similar coordination.