Atomistic simulations of shock-induced alloying reactions in Ni∕Al nanolaminates

We employ molecular dynamics simulations with a first principles-based many body potential to characterize the exothermic alloying reactions of nanostructured Ni/Al multilayers induced by shock loading. We introduce a novel technique that captures both the initial shock transit as well as the subsequent longer-time-scale Ni3Al alloy formation. Initially, the softer Al layers are shock heated to a higher temperature than the harder Ni layers as a result of a series of shock reflections from the impedance-mismatched interfaces. Once initiated, the highly exothermic alloying reactions can propagate in a self-sustained manner by mass and thermal diffusion. We also characterize the role of voids on the initiation of alloying. The interaction of the shock wave with the voids leads not only to significant local heating (hot spots) but also directly aids the intermixing between Al and Ni; both of these phenomena contribute to a significant acceleration of the alloying reactions.