A Review of Solid-Solution Models of High-Entropy Alloys Based on Ab Initio Calculations

Similar to the importance of XRD in experiments, ab initio calculations, as a powerful tool, have been applied to predict the new potential materials and investigate the intrinsic properties of materials in theory. As a typical solid-solution material, the large degree of uncertainty of high-entropy alloys (HEAs) results in the difficulty of ab initio calculations application to HEAs. The present review focuses on the available ab initio based solid-solution models (virtual lattice approximation, coherent potential approximation, special quasi-random structure, similar local atomic environment, maximum-entropy method, and hybrid Monte Carlo/molecular dynamics) and their applications and limits in single phase HEAs.