Atoms in Disarray: Simulating Disordered Materials

Substitutional disorder is a common phenomenon in inorganic solids in which multiple species occupy equivalent lattice sites in a crystal.

Such disorder can have a profound impact on phase stability, ionic transport, the electronic structure, and other materials properties. For computation, disorder poses a challenge as the statistical description of disorder calls for extensive configurational sampling. Small defect concentrations may additionally require structure models with large numbers of atoms.

Here, I will recap some of the techniques available for the modeling of disordered crystals based on first principles. I will show how relatively simple approaches can enable significant insight into the inner workings of disordered energy materials.