Edge Dislocation Mediated Anomalous Charge Transfer in Face Centered Cubic High Entropy Alloys

Abstract

Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a central role in solid-solution strengthening models; however, the influence of dislocations on the local charge transfer has not been explicitly investigated. In this work, large-scale ab initio calculations are employed to examine the dislocation-mediated charge transfer in CoNi, CoCrNi and CoCrFeMnNi alloys. The calculations reveal an anomalous charge redistribution near edge dislocation cores, including deviation from the conventional electronegativity trend. The observed behavior is shown to originate from collective electronegativity equalisation effects rather than simple pairwise atomic interactions. Furthermore, the asymmetric atomic volume response within the compressive and tensile regions of the dislocation field is rationalised in terms of anomalous magneto-volume fluctuations. These results establish a direct coupling between dislocation-induced electronic redistribution and local volumetric response in chemically complex alloys. The demonstrated coupling between dislocation-mediated charge transfer and atomic volume fluctuations provides a pathway toward electronically informed solid-solutions strengthening models and defect-aware alloy design strategy for chemically complex alloys. These findings further suggest that local electronic redistribution near dislocation-cores can play a critical role in governing the deformation behavior and defect-enbergetics in high-entropy alloys.