An efficient scheme for accelerating the calculation of stacking fault energy in multi-principal element alloys

We present the High-Throughput Computing and Statistical Analysis (HCSA) scheme, which efficiently and accurately predicts the stacking fault energies (SFEs) of multi-principal element alloys (MPEAs). Our approach estimates the SFE of a single complex supercell by averaging numerous SFEs from small supercells, resulting in superior accuracy compared to traditional density functional theory (DFT) calculations. To validate our scheme, we applied it to NiFe and Ni 10 Co 60 Cr 25 W 5 alloys, achieving an SFE error of only 11%, in contrast to the 45% error obtained from traditional DFT calculations for NiFe. We observed a strong correlation between the average SFEs of samples with the same valence electron concentration as that of the experimental data. Our scheme provides an efficient and reliable tool for predicting SFEs in MPEAs and holds the potential to significantly accelerate materials design and discovery processes.(c) 2023 Published by Elsevier Ltd on behalf of The editorial office of Journal of Materials Science & Technology.

Automated summary

The HCSA scheme efficiently and accurately predicts the SFEs of MPEAs by averaging SFEs from small supercells, outperforming traditional DFT calculations. It has been successfully applied to NiFe and Ni 10 Co 60 Cr 25 W 5 alloys, achieving significant error reduction and holding the potential to accelerate materials design and discovery processes.