Chemical short-range order in body-centered-cubic TiZrHfNb high-entropy alloys

We have carried out detailed density functional theory-based Monte Carlo simulations to explore the characteristic chemical short-range order (CSRO) in TiZrHfNb, which is a representative body-centered-cubic refractory high-entropy alloy (HEA). The salient feature observed is the preference for Ti-Zr and Nb-Hf nearest-neighbor environments, which also explains the distribution pattern of O interstitials toward the formation of (Ti,Zr,O)-enriched...