First-principles-based high-throughput computation for high entropy alloys with short range order

We extend the small set of ordered structures (SSOS) method to calculate several typical materials properties of high entropy alloys (HEAs) with short range order (SRO). Using both equimolar and non-equimolar quinary CoCuFeNiPd HEAs with SRO as an example, we calculate ground state energy, lattice constant, mass density and elastic moduli, and compare them with those obtained from the special quasi-random structure (SQS) method. The calculated properties are in good agreement with those obtained by SQS. Importantly, the computational cost of the SSOS method for achieving the same accuracy is only a small fraction of the computational cost of the SQS method. We further show that the application of machine learning methods can further reduce the computational cost of the SSOS method and maintain the same level of accuracy, making it especially suitable for high-throughput calculations of HEAs with SRO. (c) 2021 Elsevier B.V. All rights reserved.