Molecular-dynamics study of liquid nickel above and below the melting point.
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.
Jakse
Noël
N
Laboratoire de Physique des Milieux Denses, Université de Metz, 1 Boulevard FD Arago, 57078 Metz Cedex 3, France. jakse@univ-metz.fr
Pasturel
Alain
A