Accelerating the prediction of stacking fault energy by combining ab initio calculations and machine learning

Abstract

Stacking fault energies (SFEs) are vital parameters for understanding the deformation mechanisms in metals and alloys, with prior knowledge of SFEs from ab initio calculations being crucial for alloy design. Machine learning (ML) algorithms employed in the present work demonstrate approximately 80 times acceleration in predicting generalized stacking fault energy (GSFE), which is otherwise computationally expensive to obtain directly from density functional theory (DFT) calculations, particularly for alloys. The features used to train the ML algorithms stem from the physics-based Friedel model, revealing a connection between the physics of d-electrons and the deformation behavior of transition metals and alloys. Predictions based on the ML model are consistent with experimental data. This model could aid in accelerating alloy design by offering a rapid method for screening materials based on stacking fault energies.