Ion Dynamics at Interfaces in Solid Electrolytes Using Molecular Dynamics

The interface that separates adjacent crystalline grains is called the grain boundary, and it is an important defect that can influence the ionic conductivity and dendrite formation in solid electrolytes. However, the physical and chemical properties of grain boundaries can vary greatly depending on the material’s inherent preferences, formation processes, and dopants, and a comprehensive understanding has not yet been achieved. To investigate the atomic structure of grain boundaries, the distribution of diffusing ions, the resistance mechanisms for ionic conduction, the electronic conductivity at the grain boundaries, and molecular dynamics simulations using interatomic force-fields or ab-initio calculations have been increasingly utilized in recent years. This chapter will provide an overview of the nanoscale simulations related to the interfaces within solid electrolyte materials.