Comparison of interatomic potentials for the simulation of graphene/metal composites

Abstract

Molecular dynamics (MD) simulation is an important tool for predicting the physical and mechanical properties of graphene/metal composites with novel morphologies. In the simulation of graphene/metal structures among a large variety of interatomic interaction potentials it is very important to choose the most accurate and appropriate potential for the structure under study. In this work, MD simulation of the graphene/Ni and graphene/Cu systems were carried out at room temperature using both simple pair potentials, such as Lennard-Jones and Morse, and many-body potentials, such as bond order potential. The potentials were compared using three structures as examples: graphene interacting with a single metal atom, graphene interacting with a metal nanoparticle and a three-dimensional graphene network filled with metal nanoparticles.
It was shown that different interatomic potentials can reproduce the interaction in the graphene/metal system differently depending on the type of structure. The simulation results demonstrated that the use of both the Morse potential and the Lennard-Jones potential to describe the interaction in the graphene/Ni and graphene/Cu systems yields to accurate energy and structural characteristics of the studied structures. The chosen potentials and their parameters can be used to further study of the physical and mechanical properties of graphene/metal composites with novel morphologies.

Speaker

Liliya R. Safina
Institute for Metals Superplasticity Problems RAS
Russia

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