Reaction of a Ni-coated Al nanoparticle to form B2-NiAl: A molecular dynamics study

Abstract

The kinetic reaction in a Ni-coated Al nanoparticle with equi-atomic fractions and diameter of approximately 4.5 nm is studied by means of molecular dynamics simulation, using a potential of the embedded atom type to model the interatomic interactions. First, the large driving force for the alloying of Ni and Al initiates solid state amorphization of the nanoparticle with the formation of Ni50Al50 amorphous alloy. Amorphization makes intermixing of the components much easier compared to the crystalline state. The average rate of penetration of Ni atoms can be estimated to be about two times higher than Al atoms, whilst the total rate of inter-penetration can be estimated to be of the order o..