Atomistic Insights into Impact-Induced Energy Release and Deformation of Core–Shell-Structured Ni/Al Nanoparticle in an Oxygen Environment

Abstract

In actual atmospheric environments, Ni/Al composites subjected to high-velocity impact will undergo both intermetallic reaction and oxidative combustion simultaneously, and the coupling of mechanical and multiple chemical processes leads to extremely complex characteristics of energy release. This work employs ReaxFF molecular dynamics simulations to investigate the impact-induced deformation and energy release of a core–shell-structured Ni/Al nanoparticle in an oxygen environment. It was found that Al directly undergoes fragmentation, while Ni experiences plastic deformation, melting, and fragmentation in sequence as the impact velocity increased. This results in the final morphology of the nanoparticles being an ellipsoidal-clad nanoparticle, spherical Ni/Al melt, and debris cloud. Furthermore, these deformation characteristics are strongly related to the material property of the shell, manifested as Ni shell–Al core particle, being more prone to breakage. Interestingly, the dissociation phenomenon of Ni–Al–O clusters during deformation is observed, which is driven by Ni dissociation and Al oxidation. In addition, the energy release is strongly related to the deformation behavior. When the nanoparticle is not completely broken (Ni undergoes plastic deformation and melting), the energy release comes from the oxidative combustion of Al fragments and the intermetallic reaction driven by atomic mixing. When the nanoparticle is completely broken, the energy release mainly comes from the oxidative combustion of the debris cloud. At the same time, the promoting effect of oxygen concentration on the energy release efficiency is examined. These findings can provide atomic insights into the regulation of impact-induced energy release for reactive intermetallic materials.