A First-Principles Study on the Dislocation Properties of Face-Centered Cubic Metals

Abstract

The generalized stacking fault energy (GSFE) surface is investigated based on a new anti-alias model and first-principles calculation. Then, based on the outcomes derived from the GSFE surface analysis and the improved Peierls–Nabarro model, the major core properties including core width, Peierls energy, and stress of edge and screw dislocations in Al, Ni, Cu, and Ag are investigated in detail, and the lowest-energy migration pathways for diverse dislocations are investigated. Finally, a quantitative relationship between the ratio of core width to atomic spacing and the Peierls stress is established.