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Duffy, D M; Rutherford, A M
Journal of physics. Condensed matter, 01/2007, Letnik: 19, Številka: 1Journal Article
Radiation damage is traditionally modelled using cascade simulations, and the effect of inelastic scattering by electrons, if included, is introduced via a friction term in the equation of motion. We have developed a model in which the molecular dynamics simulation is coupled to a model for the electronic energy, which evolves via the heat diffusion equation. Energy lost by the atoms, due electronic stopping or electron-ion interactions, is input to the electronic system via a source term in the diffusion equation. Energy is fed back to the atomic system from the hot electrons by means of a Langevin thermostat, which depends on the local electronic temperature. Results of the model are presented for 10 keV cascades in Fe.
