Deformation in Metals: Insights from ab-initio Calculations

Density functional theory-based ab initio calculation is the most accurate tool for computational prediction of materials properties. In this paper, we present an ab initio study of stacking fault energy (SFE) calculation for face-centered cubic (FCC) metals using different models. One particular model allows us to calculate the generalized stacking fault energy (GSFE) curve and surface, which can be used to calculate the Peierls-Nabarro (PN) stress, facilitating the study of dislocations in metals from ab initio calculations. Comparing with experimental results, we find a notable overestimation compared to experimental values of Cu.