The reaction mechanism and interfacial crystallization of Al nanoparticle-embedded Ni under shock loading

Abstract

The shock-induced reaction mechanism and characteristics of Ni/Al system, considering an Al nanoparticle-embedded Ni single crystal, are investigated through molecular dynamics simulation. For the shock melting of Al nanoparticle, interfacial crystallization and dissolution are the main characteristics. The reaction degree of Al particle first increases linearly and then logarithmically with time driven by rapid mechanical mixing and following dissolution. The reaction rate increases with the decrease of particle diameter, however, the reaction is seriously hindered by interfacial crystallization when the diameter is lower than 9 nm in our simulations. Meanwhile, we found a negative exponential growth in the fraction of crystallized Al atoms, and the crystallinity of B2–NiAl (up to 20%) is positively correlated with the specific surface area of Al particle. This can be attributed to the formation mechanism of B2–NiAl by structural evolution of finite mixing layer near the collapsed interface. For shock melting of both Al particle and Ni matrix, the liquid-liquid phase inter-diffusion is the main reaction mechanism that can be enhanced by the formation of internal jet. In addition, the enhanced diffusion is manifested in the logarithmic growth law of mean square displacement, which results in an almost constant reaction rate similar to the mechanical mixing process.

Keywords

• Shock-induced reaction
• Molecular dynamics simulations
• Interfacial crystallization
• Reaction mechanism