INTERATOMIC POTENTIAL FOR THE SIMULATION OF Ti-CARBON SYSTEM

10.25712/ASTU.1811-1416.2023.02.007

Abstract

An analysis of the applicability of interatomic potentials for solving different physical problems is of great interest, since especially interatomic potential determines the simulation results. In this work, the interaction of a graphene with a titanium nanoparticle is studied by molecular dynamics using two different interatomic potentials, the Morse potential and the Tersoff potential. It should be noted that Tersoff potential describes all three types of interactions in the system (С-С, С-Ti, Ti-Ti), while Morse potential is used just for description of С-Ti interactions, and С-Сinteraction is reproduced by AIREBO potential. In this case, two different sets of parameters of the Morse potential are considered, which differently reproduce the interaction in the system. This difference in the parameter sets appears since various parameter sets are used for solving various problems. The morphology of the considered material is chosen based on the problem of further modeling of a composite material based on graphene and metal nanoparticles. It is shown that one of the used sets of Morse parameters well reproduces the deposition of graphene on a metal substrate, but cannot reproduce the interaction of graphene and nanoparticles. The best representation of the real physical interaction between a titanium nanoparticle and graphene allows one to obtain the Tersoff potential, however, the second set of Morse potential parameters can also be used to perform such calculations.TersoffpotentialshowsbetterrepresentationofrealphysicalinteractionbetweenTinanoparticle and graphene flake, although one of the Morse parameter sets also can be effectively used for such calculations. Interaction between Ti nanoparticle and graphene flake is quite strong and Ti nanoparticle can be easily attached to graphene, after that graphene starts to cover the nanoparticle.