Lennard-Jones interatomic potentials for the allotropes of carbon

TL;DR

This paper proposes Lennard-Jones based interatomic potentials for modeling carbon allotropes like diamond and graphite, validated through molecular dynamics simulations that successfully reproduce their crystal structures.

Contribution

Introduces new Lennard-Jones interatomic potentials specifically tailored for carbon allotropes and validates them via molecular dynamics simulations.

Findings

Successfully modeled diamond and graphite structures using the proposed LJ potentials.

Validated potentials by analyzing atomic arrangements and distribution functions.

Demonstrated accurate reproduction of microstructure evolution in simulations.

Abstract

Finding appropriate interatomic potentials which can accurately describe the crystal structure of material is one of important topics in material science. In this paper, several interatomic potentials which comprise of Lennard-Jones (LJ) potentials have been proposed for describing both the crystal structures and the evolution of microstructure of the allotropes of carbon such as diamond and graphite. The validity of these LJ potentials can be checked by molecular dynamics (MD) simulation. For the lattice identification of simulated systems, we have calculated the distribution functions of the angles between one atom and its nearest neighbors and the distances between atoms and checked the atomic arrangements. Our simulated results have clearly demonstrated that we have successfully produced diamond and graphite structures by MD simulations and with the above LJ potentials.