Disentangling competing interactions in disordered materials using interaction space modelling
Year: 2024
Type: preprint
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.
Source: arXiv (Cornell University)
Authors: Schmidt, Ella M., Simonov, Arkadiy
Institutions: University of Bremen, ETH Zurich
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W4402963581