Atomistic simulation of chemical short-range order in HfNbTaZr high entropy alloy based on a newly-developed interatomic potential

Chemical short-range order (CSRO) in high entropy alloys (HEAs) has attracted interests recently and is believed to be capable for tuning their mechanical properties. However, the characterization of CSRO in HEAs through experimental methods remains challenging. In this work, a modified embedded-atom method interatomic potential with good accuracy for studying CSRO in HfNbTaTiZr alloy system was developed. By employing the potential, molecular dynamic/Monte Carlo simulation was performed to investigate the CSRO in HfNbTaZr HEA. The results indicated that Hf-Zr and Nb-Ta atom pairs were preferred in the BCC solid solution of HfNbTaZr, and a new type of CSRO with topological B2 order was predicted, which can help to understand the mechanical properties of HfNbTaZr HEA. It was also found that forming of CSRO was an incubation process for the precipitation in HfNbTaZr, implying the significance of CSRO on the phase stability or precipitation behavior of HEAs. The findings in the present work can help in understanding CSRO and establishing its relationship with precipitates in HEAs, and more topics related to CSRO and phase stability in HfNbTaTiZr alloy system can be further investigated by atomistic simulation. [Display omitted] •A modified embedded-atom method potential for HfNbTaTiZr alloy system was developed.•Hf-Zr and Nb-Ta atom pairs were preferred in the BCC solid solution of HfNbTaZr.•A new type of CSRO with topological B2 order in HfNbTaZr was predicted.•Forming of CSRO was an incubation process for the precipitation in HfNbTaZr.