MOLECULAR DYNAMICS SIMULATION OF CRYSTAL LATTICE VIBRATIONS IN THE SELF-ORGANIZATION REGIME
The technique of optimization of numerical scheme parameters for molecular dynamics simulation of self-organization, which allows to control the nonlinear regime of vibrations of atoms for checking of reliability of the simulation results, was developed. The following results were obtained in the simulation of crystalline argon, with Lennard-Jones interatomic potential: exponential divergence of trajectories of the vibrations of atoms under initial conditions changing; the temperature range of the maximum reveal of the nonlinear properties of crystal-lattice dynamics; optimal combination of the integration step and the cutoff radius, which provide maximum calculation speed.