A hybrid model of primary radiation damage in crystals

The paper offers a hybrid model which combines molecular dynamics and Monte Carlo (MD+MC) methods to describe primary radiation damage in crystals, caused by particles whose energies are no higher than several tens of keV. The particles are tracked in accord with equations of motion with account for pair interaction. The model also considers particle interaction with the mean-field potential (MFP) of the crystal. Only particles involved in cascading are tracked. Equations of motion for these particles include dissipative forces which describe energy exchange between cascade particles and electrons. New particles – the atoms of the crystal in the cascade region – have stochastic parameters (phase coordinates); they are sampled by the Monte Carlo method from the distribution that describes the classic canonical ensemble of non-interacting particles subjected to the external MFP. The introduction of particle interaction with the MFP helps avoid difficulties related to crystal stability and the choice of an adequate interparticle interaction potential in the traditional MD methods. Our technique is many times as fast as the traditional MD methods because we consider only particles which are involved in cascading and apply special methods to speedup the calculation of forces by accounting for the short-range pair potential used.