Fig. 1: Atomistic MC simulations for CSRO domains in fcc-structured Fe₄₀Mn₄₀Co₁₀Cr₁₀ (at%) HEA system.

a Near-random distribution of four principal elements obtained after the MC simulations at 1373 K. A cell with 216000 atoms (15.7 nm × 13.6 nm × 12.8 nm) was used for the simulation. b, c Non-random distribution of principal elements showing thermally activated Cr-enriched like pairs and Fe–Co unlike pairs at 873 and 750 K, respectively, based on the MC simulations. The captured slices of configurations with a thickness of ~2 nm are shown for clear visualisation. d, e, f Corresponding radial distribution function g(r) profiles from the MC simulations, revealing that when the temperature is lowered, both Cr–Cr like pairs (red curves) and Fe-Co unlike pairs (blue curves) are strongly favoured at the first nearest-neighbour distances for producing CSROs in the HEA before straining.