Molecular dynamics simulation of the energetic reaction between Ni and Al nanoparticles

Molecular dynamics simulations are used to simulate the energetic reaction of Ni and Al particles at the nanometer scale. The effect of particle size on reaction time and temperature for separate nanoparticles has been considered as a model system for a powder metallurgy system. Coated nanoparticles in the form of Ni-coated Al nanoparticles and Al-coated Ni nanoparticles are also analyzed as a model for nanoparticles embedded within a matrix. The differences in melting temperature and phase change behavior, e. g., the volumetric expansion of Al between Al and Ni, are expected to produce differing results for the coated nanoparticle systems. For instance, the volumetric expansion of Al upon melting is expected to produce large tensile stresses and possibly rupture in the Ni shell for Ni-coated Al. Simulation results show that the sintering time for separate and coated nanoparticles is nearly linearly dependent on the number of atoms or volume of the sintering nanoparticles. We have also found that nanoparticle size and surface energy are important factors in determining the adiabatic reaction temperature for both systems at nanoparticle sizes of less than 10 nm in diameter. (c) 2009 American Institute of Physics. [DOI: 10.1063/1.3073988]