Kinetic Monte Carlo simulation framework for chemical short-range order formation kinetics in a multi-principal-element alloy

[Display omitted] •Proposing Monte Carlo based simulation framework for chemical short-range order formation kinetics.•Computing Time-Temperature-CSRO degree diagram for a multi-principal alloy.•Discussing CSRO management strategy based on Time-Temperature-CSRO degree diagram. Multi-principal-element alloys—so-called high-entropy alloys (HEAs)—contain multiple equiatomic or nearly equiatomic elements and are attracting increasing attention in basic and applied research because of their superior mechanical properties. Recently, the existence of chemical short-range order (CSRO)/local chemical ordering in HEAs has been experimentally confirmed and its effects on the mechanical properties of HEAs have been studied. However, the formation process and kinetics of CSRO have not yet been fully clarified. In the present study, we propose a simulation framework to study CSRO formation kinetics based on Monte Carlo and kinetic Monte Carlo simulation methods. Applying the simulation framework to quinary face-centered-cubic multi-principal-element alloys described by Lennard–Jones interatomic model potentials, we obtained the temperature-dependent CSRO formation kinetics via vacancy diffusion and constructed a time–temperature–CSRO degree diagram, which enables the CSRO of HEAs to be tailored via thermal processing.