Evaluating compression and nanoindentation in FCC nickel: a methodology for interatomic potential selection

Abstract

We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the embedded atom method (EAM) and the modified embedded atom method (MEAM). By calculating the generalized stacking fault energy (GSFE), we analyzed the dissociated slip paths responsible for stacking fault formation and partial Shockley dislocations during mechanical loading. Our findings highlight the critical importance of selecting appropriate interatomic potentials to model compression and nanoindentation tests accurately, aligning simulations with experimental observations. We propose a practical methodology for identifying empirical interatomic potentials suitable for mechanical testing of single-element materials. This approach establishes a benchmark for FCC nickel simulations and provides a basis for extending these methods to more complex Ni-based alloys, facilitating comparisons with experimental results such as those from electron microscopy.