Computer simulation study of the dynamic properties of liquid Ni using the embedded-atom model

Abstract

Using the Voter and Chen version of the embedded-atom model, we carried out molecular-dynamics simulations to compute both single-particle and collective time-dependent properties of liquid Ni, and thereby calculated its diffusion constant and shear viscosity, for the latter of which experimental values are available. The calculated values of the dynamic and self-dynamic structure factors are generally in reasonable agreement with the results of inelastic-neutron-scattering experiments. The values calculated for the diffusion constant by several different routes are mutually consistent. The values of the shear viscosity obtained by several different methods are all very similar to available experimental values.