Molecular-dynamics study of liquid nickel above and below the melting point

摘要

We have investigated the structural and dynamic properties of liquid nickel by means of large-scale molecular-dynamics simulations, using an effective-pair potential derived from the second-order pseudopotential perturbation theory. The model of interactions is assessed on the single-atom as well as collective dynamic properties. The short-range order in the stable and undercooled liquids is also examined. We show that the present model potential gives a description of the local structure in both states in close agreement with first-principles molecular-dynamics simulations. (c) 2005 American Institute of Physics.