A low-temperature prismatic slip instability in Mg understood using machine learning potentials

Prismatic slip in magnesium at temperatures T = 150 K is understood to be governed by a thermally-activated double-cross-slip of the stable basal screw dislocation through an unstable or weakly metastable prism screw configuration and back to the basal screw. Here, a range of neural network potentials (NNPs) that are very similar for many properties of Mg including the basal-prism-basal cross-slip path and process, are shown to have an instability in prism slip at a potential-dependent critical stress. One NNP, NNP77, has a critical instability stress in good agreement with experiments and also has basal-prism-basal transition path energies in very good agreement with DFT results, making it an excellent potential for understanding Mg prism slip. Full 3d simulations of the expansion of a prismatic loop using NNP-77 then also show a transition from cross-slip onto the basal plane at low stresses to prismatic loop expansion with no cross-slip at higher stresses, consistent with in-situ TEM observations. These results reveal (i) the origin and prediction of the observed unstable low- T prismatic slip in Mg and (ii) the critical use of machine-learning potentials to guide discovery and understanding of new important metallurgical behavior.