Investigating shock-induced chemical reactions in Ni+Al multilayers: A continuum-based mesoscale approach with Arrhenius kinetics and artificial thermal conduction

Abstract

A new continuum-based mesoscale modeling approach for shock-induced chemical reactions (SICRs) in Ni+Al multilayers is demonstrated in Sandia’s shock physics hydrocode, CTH. The approach utilizes Arrhenius-type kinetics and artificial thermal conduction. Our work builds upon previous efforts to parameterize equations of state for NixAly [J. Appl. Phys. 137, 075102 (2025)], as well as simulations of inert shocks in realistic 2D microstructures [J. Appl. Phys. 137, 225301 (2025)]. To calibrate the reaction kinetics, pairs of the reaction coordinate, R′, vs time are extracted from the molecular dynamics (MD) literature. Here, the MD-informed kinetics are used to simulate the dynamic evolution of pressure and temperature in 2D mesoscale simulations. Overall, the MD-informed kinetics obtained for planar interfaces are too slow, as initial reaction is not observed on a nanosecond time scale. Even with quasi-periodic shock focusing leading to the formation of so-called “hot-spots,” the hot spots are unable to grow and coalesce using the fitted Arrhenius rate constants. However, by increasing the rate constants by two orders of magnitude, SICRs are observed at a shock pressure near 30 GPa, which is supported by experiments. Consequently, these mesoscale simulations suggest that unresolved shear-based mechanical mixing might possibly account for the discrepancies in kinetic rates, with shock-generated intense perturbations, interfacial vortical flows, and elevated temperatures serving as favorable reaction conditions. Future work will calibrate a shear-dependent reaction rate from the MD simulations with realistic interfaces that are wavy, diffuse, and disordered.