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

Abstract

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 Ni10Co60Cr25W5 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.