Generalized correction to embedded-atom potentials for modeling equilibrium and non-equilibrium properties of metals (1909.01225v1)

Abstract: A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes the previously developed linear correction to EAM-type potentials [Sushko et al., J. Phys.: Condens. Matter \textbf{28}, 145201 (2016)] and asymptotically approaches zero at large interatomic distances. A general procedure for constructing this modification is outlined and its relation to the linear correction is elaborated. To benchmark this procedure, we examine the melting phase transition and several equilibrium properties of nanosystems made of silver, gold, and titanium. The simulations performed with the modified potential predict higher bulk melting temperatures of the metals and agree better with experimental values as compared to the original EAM-type potential. Our results show that the modification works well for metals with both cubic and hexagonal crystalline lattices. The Gupta potential is chosen as an illustrative case study but the modification proposed is general and can be applied to other widely-used potentials of the EAM type.