Abstract
A method of performing MD simulations of the local dynamics of 3D nonlinear crystal lattices has been presented, based on the nonlinear integral equations of the atomic motions in the site representation. The method takes into account long-range forces and has been verified on a perfect NaI crystal, where the radiation-produced recoil processes have been investigated. The energy thresholds of the defect formation have been determined to vary from 1.3 eV to 12 eV in dependence of the recoil direction. At lower recoil energies the properties of the created intrinsic localized vibrational modes (ILM) have been studied. A comparison with the traditional methods based on the clusters of nonpolarizable ions has been provided.
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