A first-principles-based high fidelity, high throughput approach for the design of high entropy alloys

Here, we present a preselected small set of ordered structures (PSSOS) method, a first principles-based high fidelity (HF), high throughput (HT) approach, for fast screening of the large composition space of high entropy alloys (HEAs) to select the most energetically stable, single-phase HEAs. Taking quinary AlCoCrFeNi HEA as an example system, we performed PSSOS calculations on the formation energies and mass densities of 8801 compositions in both FCC and BCC lattices and selected five most stable FCC and BCC HEAs for detailed analysis. The calculation results from the PSSOS approach were compared with existing experimental and first-principles data, and the good agreement was achieved. We also compared the PSSOS with the special quasi-random structures (SQS) method, and found that with a comparable accuracy, the PSSOS significantly outperforms the SQS in efficiency, making it ideal for HF, HT calculations of HEAs.

Automated summary

This study presents a high fidelity, high throughput method for fast screening of high entropy alloys. By using the preselected small set of ordered structures method, the formation energies and mass densities of a large number of compositions were accurately calculated and the most stable ones were selected for further analysis. The method was validated against experimental data and found to outperform the special quasi-random structures method in terms of efficiency.