Molecular Dynamics Study of the Thermal Properties of Nickel

摘要

We present an interatomic potential for nickel within the second moment approximation of tight-binding theory. The potential is an improved version of a previously developed potential for nickel and its stable alloys with aluminum. The present model is fitted to experimental values of the lattice parameter and the cohesive energy of Ni. The potential is found to reproduce fairly well a variety of the physical properties of the element under study. Most of the properties computed with the aid of the new potent Lai were not used in the fitting procedure, which demonstrates its ability to predict other properties. Advantages and weaknesses of the new potential are discussed in detail.