SIMULATION OF MOLECULAR DYNAMICS PROCESSES IN 2D AND 3D CRYSTAL STRUCTURES

10.25712/ASTU.1811-1416.2022.01.009

Abstract

The paper provides the results of mathematical simulation of molecular dynamics processes in 2D and 3D crystal structures using the Lennard-Jones potential in the MatLab software package. The theoretical part describes the differential equations for simulation, their initial and boundary conditions, and the difference approximation. The molecular dynamics simulation principle technique using one of the paired potentials was chosen. In the practical part, the chaotic motion (migration) of atoms in 2D and 3D crystal lattices has been simulated. The distribution over the computational cell and the migration of atoms beyond its limits are shown. The dependence between the bound energies in real metals and the computational model has been determined. The potential of interaction has been determined, which turns out to be positive. The amplitude-phase-frequency characteristics are obtained, which have passed the stability test.