Mechanism of thermally-activated prismatic slip in Mg

However, atomistic studies of the double-kink process predict activation energies roughly twice those derived experimentally.

Here, a new mechanism of prism glide is proposed, analyzed theoretically, and demonstrated qualitatively and quantitatively via direct molecular dynamics (MD) simulations. The new mechanism is intrinsically 3d, and involves the nucleation of a single kink at the junction where a 3d prismatic dislocation loop transitions from the basal screw segment to non-screw prismatic character. The relevant kink energies are calculated using recently-developed Neural-Network Potentials (NNPs) for Mg that show good agreement versus DFT for basal and prism dislocations, enabling a parameter-free analytic model for the activation barrier.