Prediction of Dislocation Cores in Aluminum from Density Functional Theory

The strain field of isolated screw and edge dislocation cores in aluminum are calculated using densityfunctional theory and a flexible boundary condition method. Nye tensor density contours and differential displacement fields are used to accurately bound Shockley partial separation distances. Our results of 5 – 7.5 Ang (screw) and 7.0 – 9.5 Ang (edge) eliminate uncertainties resulting from the wide range of previous results based on Peierls-Nabarro and atomistic methods. Favorable agreement of the predicted cores with limited experimental measurements demonstrates the need for quantum mechanical treatment of dislocation cores.