Disentangling competing interactions in disordered materials using interaction space modelling

TL;DR

This paper introduces a fast, mean-field based method to analyze local interactions in disordered materials, avoiding complex supercell models, thereby aiding the understanding of disorder-property relationships.

Contribution

The novel approach efficiently quantifies local interaction energies in disordered materials without requiring computationally intensive supercell simulations.

Findings

Successfully applied to disordered rock salt cathodes

Quantified competing interactions in Prussian blue analogs

Provides insights into disorder-driven material properties

Abstract

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 local interaction energies but unlike other techniques does not require computationally expensive supercell models. The method is employed to quantify competing interactions in functionally disordered materials such as disordered rock salt cathode materials and Prussian blue analogs that share an underlying face-centred lattice.