Ionic Transport in Materials with Substitutional Disorder

Substitutional disorder can have a profound impact on the ionic transport properties of crystalline solids, such as the solid electrolytes of solid oxide fuel cells or cation-disordered cathode materials for lithium ion batteries (LIBs). However, the direct experimental investigation of disorder on the atomic scale is challenging, and (conventional) first-principles computational techniques cannot be directly applied to disordered materials.

Here I will show how relatively simple computational models can provide useful insight into the interplay of substitutional disorder and ionic conduction in cation-disordered LIB cathode materials. Over the last years, computational modeling has contributed to the understanding of this new class of materials and has guided the discovery of several new high-energy density cathode materials.