Disentangling competing driving forces in disordered crystalline materials using a mean-field approach

Understanding and manipulating the relationship between intentionally introduced disorder and material properties necessitates efficient characterization techniques. For example, single crystal diffuse scattering experiments provide insights into the driving forces behind local order phenomena. In this work, we present a time- and resource-efficient approach based on mean field theory that quantifies effective local interaction energies but, unlike other techniques, does not require computationally expensive supercell models. The method is employed to quantify competing driving forces in functionally disordered crystalline materials such as disordered rock salt cathode materials and Prussian blue analogs that share an underlying face-centered lattice.