Interatomic Potentials Transferability for Molecular Simulations: A Comparative Study for Platinum, Gold and Silver

Abstract

A perfectly transferable interatomic potential that works for different materials and systems of interest is lacking. This work considers the transferability of several existing interatomic potentials by evaluating their capability at various temperatures, to determine the range of accuracy of these potentials in atomistic simulations. A series of embedded-atom-method (EAM) based interatomic potentials has been examined for three precious and popular transition metals in nanoscale studies: platinum, gold and silver. The potentials have been obtained from various credible and trusted repositories and were evaluated in a wide temperature range to tackle the lack of a transferability comparison between multiple available force fields. The interatomic potentials designed for the single elements, binary, trinary and higher order compounds were tested for each species using molecular dynamics simulation. Validity of results arising from each potential was investigated against experimental values at different temperatures from 100 to 1000 K. The data covers accuracy of all studied potentials for prediction of the single crystals' elastic stiffness constants as well as the bulk, shear and Young's modulus of the polycrystalline specimens. Results of this paper increase users' assurance and lead them to the right model by a way to easily look up data.