Statistics

High entropy alloys

Metallurgy

Materials science

Entropy (arrow of time)

Computer science

Cubic crystal system

Statistical physics

Thermodynamics

Physics

k-nearest neighbors algorithm

Alloy

Configuration entropy

Mathematics

Condensed matter physics

Artificial intelligence

Crystallography

Monte Carlo method

Chemistry

Applied Physics Letters

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 ordered complexes. We also report certain small but noticeable changes in key material parameters due to the presence of CSROs, including elastic moduli, misfit volume, and predicted yield strength, which offer useful structure–property information for improving the design of highly concentrated HEA solid solutions.

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