On the Temperature and Composition Dependence of Non‐basal Stacking Faults in C14 Laves Phases

Activation of non‐basal slip is essential in improving the deformability of hexagonal crystals. However, for complex intermetallics such as Laves phase, the mechanism of non‐basal slip remains largely unknown. In this work, the prismatic slip systems of C14 Laves phase crystals and possible metastable states along the slip paths are assessed using atomistic simulations. Multiple prismatic stacking fault states with the same projected positions of atoms but different site occupancies and chemical distributions are identified at different inter‐atomic layers, temperatures and chemical compositions. The formation of energetically favorable prismatic stacking faults involves short‐range diffusion which implies the thermally activated nature of prismatic slip. The outcomes of this work advance the understanding of temperature and composition‐dependent non‐basal slip in Laves phases.