Molecular dynamics probing of the energy spectrum of particles in radiation stimulated processes

The approach based on the classical molecular dynamics (MD) is developed that allows to probe the energy spectrum of particles in radiation induced processes. To simulate the effect of particles collisions in the selected interval of the energy spectrum the “shock function” is introduced to the standard scheme of MD. This function describes the forces acting on the lattice atoms by the incident particles in the selected energy interval. The approach is illustrated by modeling the ion bombardment of triatomic model crystal with significantly different atomic masses of constituents. It can be useful in particular for a prediction of clusters type defects formed in polyatomic crystals.