Dislocation core properties of aluminum: a first-principles study

Abstract

We have employed the semidiscrete variational generalized Peierls–Nabarro model to study dislocation core properties of aluminum. The generalized stacking fault (GSF) energy surface entering the model is calculated by using first-principles density functional theory (DFT). Various core properties, including the core width, energetics and Peierls stress for different dislocations have been investigated. The correlation between the core energetics and the Peierls stress with the dislocation character has been explored. Our results reveal a simple relationship between the Peierls stress and the ratio between the core width and the atomic spacing.