Deformation, damage, and reaction characteristics during the collision between Ni and Al nanoparticles

The exothermic reaction during the collision between nanoparticles is of importance for the engineering applications of energetic powder materials. This work investigates collision-induced nanoparticle deformation, damage and reaction characteristics in a reactive Ni/Al system via molecular dynamics simulations. The morphological changes and reaction process are explored thoroughly for a wide range of impact velocities v and initial particle radius R. For lower impact velocities (1 km s^-1 ≤ v ≤ 1.5 km s^-1), the fully melted Al gradually clad the plastic deformed Ni nanoparticles to form an Al-shell/Ni-core structure, and the morphology ultimately develop into a nearly spherical shape possessing minimal surface energy. During this period, the self-sustaining reaction driven by the diffusion of Ni atoms into molten Al leads to slow melting of Ni nanoparticles, and the reaction and melting rates increase with the decrease of the particle radius. There exists one critical radius (R = 10 nm) beyond which the reaction is severely blocked due to the occurrence of fracture behavior at v = 1.5 km s^-1. For intermediate velocities (2 km s^-1 ≤ v < 3 km s^-1), collision-induced debris clouds are observed, which satisfies the power-law distribution in the size of debris and results in an obvious reduction of the final reaction degree. Interestingly, we found that the reactive component in generated debris is lower for the larger-radius nanoparticle, which is also responsible for the lower final reaction degree and thermal kinetic energy. For higher velocities (v ≥ 3 km s^-1), the occurrence of spallation damage reduces the contact area due to the formed micro-voids within Al and Ni nanoparticles and consequently the final reaction degree further.