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- W570342241 abstract "Radiation damage has traditionally been modelled using classical molecular dynamics,in which the role of the electrons is con�fined to describing bonding via the interatomicpotential. This is generally sufficient for low radiation energies. However high energyatoms lose a signi�ficant proportion of their energy to electronic excitations, therefore asimulation of the relaxation of a metallic lattice after a high energy event requires a descriptionof the energetic interaction between atoms and electrons. The mechanisms ofinelastic collisions between electrons and ions, coupling between electrons and phononsand the di�ffusion of energy through the electronic system to the rest of the lattice becomesignfi�cant.We have coupled large scale MD simulations of the lattice to a continuum model forthe electronic temperature evolution. Energy lost by the atoms due to elastic and inelasticelectronic collisions is gained by the electronic system and evolves according to a heatdi�ffusion equation. The electronic energy is coupled to the lattice via a modifi�ed Langevinthermostat, representing electron-phonon coupling.Results of the simulation of both displacement cascades and ion tracks, representingthe low and high extremes of incident ion energy respectively, are presented. The eff�ectof annealing of pre-existing damage by electronic excitation is studied and the behaviourunder swift heavy ion irradiation in iron and tungsten is compared. In simulations ofdisplacement cascades, the strength of coupling between the atoms and electrons emergesas the main parameter determining residual damage. Our new methodology gives riseto reduced damage compared to traditional methods in all cases. Ion track simulationsdemonstrated that the relaxation dynamics, and hence the residual damage, was dependenton the magnitude and temperature dependence of the electronic thermal parameters." @default.
- W570342241 created "2016-06-24" @default.
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- W570342241 date "2009-03-01" @default.
- W570342241 modified "2023-09-27" @default.
- W570342241 title "Electronic effects in radiation damage simulations in metals" @default.
- W570342241 hasPublicationYear "2009" @default.
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