Molecular Dynamics simulations of track formation at different ensembles

A series of Molecular Dynamics simulations of thermal spikes has been run in zircon. For two different ensembles: microcanonical one and a combination of microcanonical one acting on the simulation core with Langevin one on the side walls of simulation. Depending on the used ensemble, different track-formation threshold energies were found. When the combined ensemble is carried out, the total energy of the simulations varies with the temperature which can influence how annealing fission-track models should deal with the lattice recovery. A fission-track annealing model is tested with the simulation results.

► Two types of ensembles were used. ► Threshold track-formation energies (dE/dx) can vary remarkably according to the used ensemble. ► Potential energy depends on the temperature when the combined ensemble is used in simulation. ► Energy per defect was used as barrier energy for the recovery of the lattice in annealing models.