First-principles core structures of edge and screw dislocations in Mg

The core structures of 〈c+a〉 edge and screw dislocations in Mg are computed using density functional theory (DFT). Both types dissociate into two 1/2〈c+a〉 partials on the second-order pyramidal planes. These DFT results are then allowed to relax with embedded-atom and modified embedded-atom (MEAM) potentials. Only MEAM retains the general structure of the DFT predictions. The DFT core structures provide the basis for future investigations of...