The Effect of Interatomic Potentials on the Nature of Nanohole Propagation in Single-Crystal Nickel: A Molecular Dynamics Simulation Study

Abstract

Based on a molecular dynamics (MD) simulation, we investigated the nanohole propagation behaviors of single-crystal nickel (Ni) under different styles of Ni–Ni interatomic potentials. The results show that the MEAM (the modified embedded atom method potential) potential is best suited to describe the brittle propagation behavior of nanoholes in single-crystal Ni. The EAM/FS (embedded atom method potential developed by Finnis and Sinclair) potential, meanwhile, is effective at characterizing the plastic growth behavior of nanoholes in single-crystal Ni. Furthermore, the results show the difference between the different styles of interatomic potentials in characterizing nanohole propagation in single-crystal Ni and provide a theoretical basis for the selection of interatomic potentials in the MD simulation of Ni crystals.