Atomistic Modeling of Chemical Disorder in Materials: Bridging Classical Methods and AI-Assisted Approaches

ArXi:2605.19124v1 Announce Type: cross Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence properties. A central obstacle is the representation gap between experiments and simulations: experiments often report disorder as partial occupancies and ensemble-averaged behaviors, whereas atomistic simulations and AI workflows usually require fully specified configurations.