Simulation of Structural Transition of Ni Nano-Material under Different Pressures

In this paper, the structural transitions of the rapidly cooled Ni nanomaterial under different pressures were studied by using molecular dynamics simulation. The work gives the structural properties, including the potential energy, pair-correlation function and Honeycutt-Andersen (HA) and Voronoi indices. This pair-correlation function of liquid Ni agrees well with the experimental results. The local structures are characterized by Honeycutt-Andersen (HA) indices and Voronoi tessellation. Our results indicate that with the increasing pressure the Ni nanomaterial transformed from the disordered structure to the ordered structure. The icosahedral and defect icosahedral decrease, the hcp-like structure increased at 300 K. These phenomena were shown that the crystalline state is hcp-like local structure.