AUTHOR=Tian Fuyang 

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

JOURNAL=Frontiers in Materials

VOLUME=4

YEAR=2017

URL=https://www.frontiersin.org/journals/materials/articles/10.3389/fmats.2017.00036

DOI=10.3389/fmats.2017.00036

ISSN=2296-8016

ABSTRACT=<p>Similar to the importance of XRD in experiments, <italic>ab initio</italic> 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 <italic>ab initio</italic> calculations application to HEAs. The present review focuses on the available <italic>ab initio</italic> based solid-solution models (virtual lattice approximation, coherent potential approximation, special quasirandom structure, similar local atomic environment, maximum-entropy method, and hybrid Monte Carlo/molecular dynamics) and their applications and limits in single phase HEAs.</p>