Modified embedded-atom method potentials for the plasticity and fracture behaviors of unary fcc metals

The predictability of molecular dynamics simulations on the plasticity and fracture behaviors of metals is critically dependent on the accuracy of the employed interatomic potential. Here we present an approach to fitting modified embedded-atom method (MEAM) interatomic potentials to several key properties obtained from first-principles calculations and literature data that govern the continuous mechanistic processes in pure unary fcc Ni, Al, and Cu metals. Along with the commonly used lattice and elastic properties, our MEAM potentials are fitted to the cohesive energy curve, the decohesive energy curve, and the generalized stacking fault energy curve, which are the key properties governing the lattice response to volumetric, fracture, and shear deformations. We further demonstrate that these potentials are able to accurately predict the experimental values for a range of other mechanically relevant properties. Importantly, the potentials presented here outperform all existing EAM/MEAM interatomic potentials readily available from the literature and thus enable more accurate simulations of plasticity and fracture behavior of unary fcc metals.