  Choice of appropriate force field is one of the main concerns of any
atomistic simulation that needs to be seriously considered in order to yield
reliable results. Since, investigations on mechanical behavior of materials at
micro/nanoscale has been becoming much more widespread, it is necessary to
determine an adequate potential which accurately models the interaction of the
atoms for desired applications. In this framework, reliability of multiple
embedded atom method based interatomic potentials for predicting the elastic
properties was investigated. Assessments were carried out for different copper,
aluminum and nickel interatomic potentials at room temperature which is
considered as the most applicable case. Examined force fields for the three
species were taken from online repositories of National Institute of Standards
and Technology (NIST), as well as the Sandia National Laboratories, the LAMMPS
database. Using molecular dynamic simulations, the three independent elastic
constants, C11, C12 and C44 were found for Cu, Al and Ni cubic single crystals.
Voigt-Reuss-Hill approximation was then implemented to convert elastic
constants of the single crystals into isotropic polycrystalline elastic moduli
including Bulk, Shear and Young's modulus as well as Poisson's ratio.
Simulation results from massive molecular dynamic were compared with available
experimental data in the literature to justify the robustness of each potential
for each species. Eventually, accurate interatomic potentials have been
recommended for finding each of the elastic properties of the pure species.
Exactitude of the elastic properties was found to be sensitive to the choice of
the force fields. Those potentials were fitted for a specific compound may not
necessarily work accurately for all the existing pure species.
