Atomistic study on reaction kinetics and reactivity of Ni/Al clad particles composites under shock loading

In prior research on shock-induced reaction, the interfacial crystallization of intermetallics, which plays an important role in solid-state reaction kinetics, has not been explored in detail. This work comprehensively investigates the reaction kinetics and reactivity of Ni/Al clad particle composites under shock loading with molecular dynamics simulations. It is found that the reaction acceleration in a small particle system or the reaction propagation in a large particle system breaks down the heterogeneous nucleation and continuous growth of B2 phase at the Ni/Al interface. This makes the generation and dissolution of B2-NiAl show a staged pattern consistent with chemical evolution. Importantly, the crystallization processes are appropriately described by the well-established Johnson-Mehl-Avrami kinetics model. With the increase in Al particle size, the maximum crystallinity and growth rate of B2 phase decrease and the value of the fitted Avrami exponent decreases from 0.55 to 0.39, showing a good agreement with the solid-state reaction experiment. In addition, the calculations of reactivity reveal that the reaction initiation and propagation will be retarded, but the adiabatic reaction temperature can be elevated when Al particle size increases. An exponential decay relationship is found between the propagation velocity of the chemical front and the particle size. As expected, the shock simulations at non-ambient conditions indicate that elevating the initial temperature significantly enhances the reactivity of large particle systems and results in a power-law decrease in the ignition delay time and a linear-law increase in the propagation velocity.