High-throughput calculations based on the small set of ordered structures method for non-equimolar high entropy alloys

• Non-equimolar high entropy alloys (HEAs) have potentially desirable properties. The set of small ordered structures (SSOS) method is applied to non-equimolar HEAs. SSOS can be efficiently quinary HEAs with a composition. Averaging scheme proposed deal the non-uniqueness solutions. Application suitable for high-throughput DFT. In this work, method, which was initially developed equimolar in solid solution phase, extended Using face-centered cubic lattice structure as an example, we show that directly and subset composition represented by (SOS) containing only 6, 7, or 8 atoms. For HEA SOS more than atoms, however, multiple solutions obtained selecting from combination 5, 7 An averaging accuracy validated against SQS predictions selected compositions AlTiFeCrMn terms ground state energies, constants mass densities. We find application sufficiently fast accurate, thus makes it DFT computations.