A high-throughput computation framework for generalized stacking fault energies of pure metals

Abstract

Generalized stacking fault energy (GSFE) is an important property in understanding the plastic deformations of metals. However, the traditional way to calculate it one by one is not efficient, this work introduces a high-throughput workflow to calculate GSFEs using density functional theory (DFT) calculations and climbing image-nudged elastic band (CI-NEB) method. Based on open-source computational tools from the Materials Project infrastructure, this computation framework automates the procedure of building perfect and faulted slab models with certain orientations, performing DFT simulations and extracting the results into database. The computed GSFEs from this work and ductility parameter based on the GSFE are consistent with reported data from previous literatures, validating the accuracy of our results and algorithm. Such a GSFE workflow may speed up the development and understanding of the mechanical properties of metals or alloys by enabling the computations of GSFEs in an automatic and high-throughput way.