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Title: The modelling of radiation damage in metals using Ehrenfest dynamics
Author: Race, Christopher Peter
ISNI:       0000 0001 3991 385X
Awarding Body: Imperial College London
Current Institution: Imperial College London
Date of Award: 2010
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In this thesis we use a time-dependent tight-binding model metal evolving under semiclassical Ehrenfest dynamics to explore the effects of electron-ion energy exchange on radiation damage phenomena. By incorporating an explicit model of quantum mechanical electrons coupled to a set of classical ions, our model correctly reproduces the interaction of excited ions with cooler electrons and captures phenomena absent in classical molecular dynamics simulations and in much-used analytical models. With our simple model we have been able to simulate large numbers of radiation damage cascades. We have directly explored the electronic excitations stimulated in such cascades and have found them to be well characterized by an elevated electronic temperature. We have also analysed the effect of these excitations in weakening the bonding interactions in our model metal, and the effect of these weakened interactions on the evolution of replacement collision sequences. By separating out components of the Hellmann-Feynman forces exerted by the electrons on the ions, we have identi ed the non-adiabatic force, resulting from the finite response time of the electrons to ionic motion and responsible for the accumulating electronic excitations. Based on simplifying physical arguments we have derived a temporallyand spatially-local expression for this force suitable for incorporation within a classical MD code at very low computational cost. Data from our simulations show that our new expression for the non-adiabatic force captures much of the microscopic detail of the direction and magnitude of the force. We find that it significantly outperforms commonly used viscous damping models of ion-electron energy transfer. At higher energies, our simulations of ion channelling reveal a new resonant enhancement of the electronic charge on the channelling ion and corresponding effects on the stopping force. We explain these phenomena with reference to the detailed atomic and electronic structure of our model.
Supervisor: Sutton, Adrian ; Foulkes, Matthew Sponsor: Not available
Qualification Name: Thesis (Ph.D.) Qualification Level: Doctoral