Generalized correction to embedded-atom potentials for modeling equilibrium and non-equilibrium properties of metals

TL;DR

This paper introduces a generalized correction to embedded-atom potentials that improves the accuracy of molecular dynamics simulations in predicting equilibrium and non-equilibrium properties of metals, aligning better with experimental data.

Contribution

The authors develop a generalized correction method for EAM-type potentials that enhances their predictive accuracy for metallic systems in molecular dynamics simulations.

Findings

Higher melting temperatures predicted, closer to experimental values.

Improved agreement with experimental data for equilibrium properties.

Applicable to metals with different crystalline structures.

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.