A transferable tight-binding potential for nickel

摘要

An interatomic potential for nickel is developed that is based on an empirical tight-binding approach. The model reproduces accurately the energy-volume diagram of nickel polytypes obtained from ab initio calculations. To test the transferability of the model to different atomic environments, we performed molecular-dynamics simulations to study the structures of some nickel clusters. The results obtained are in good agreement with those obtained from experiments. [References: 11]