Ab initio modeling of the role of local chemical short-range order on the Peierls potential of screw dislocations in body-centered cubic high-entropy alloys

In traditional body-centered cubic (bcc) metals, the core properties of screw dislocations play a critical role in plastic deformation at low temperatures. Recently, much attention has been focused on refractory high-entropy alloys (RHEAs), which also possess bcc crystal structures. However, unlike face-centered cubic high-entropy alloys (HEAs), there have been far fewer investigations on bcc HEAs, specifically on the possible effects of chemical short-range order in these multiple principal element alloys on dislocation mobility. Here, using density functional theory, we investigate the distribution of dislocation core properties in MoNbTaW RHEAs alloys, and how they are influenced by local chemical short-range order (SRO). The distribution of dislocation core energies and Peierls potentials are investigated systematically and reveal a marked effect of SRO in elevating the Peierls potential of screw dislocations. The computational results thus suggest potentially important effects of SRO on dislocation morphologies and their motion.