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Including the Effects of Electronic Excitations and Electron-Phonon Coupling in Cascade Simulations

Published online by Cambridge University Press:  26 February 2011

Dorothy Duffy  and
Alexis Rutherford
Dorothy Duffy
Affiliation:
[email protected], UCL, LCN, 17-19 Gordon Street, London, WC1H 0AH, United Kingdom
Alexis Rutherford
Affiliation:
[email protected], UCL, London Centre for Nanotechnology, 17-19 Gordon Street, London, WC1H 0AH, United Kingdom
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Abstract

Radiation damage has traditionally been modeled using cascade simulations however such simulations generally neglect the effects of electron-ion interactions, which may be significant in high energy cascades. A model has been developed which includes the effects of electronic stopping and electron-phonon coupling in Molecular Dynamics simulations by means of an inhomogeneous Langevin thermostat. The energy lost by the atoms to electronic excitations is gained by the electronic system and the energy evolution of the electronic system is modeled by the heat diffusion equation. Energy is exchanged between the electronic system and the atoms in the Molecular Dynamics simulation by means of a Langevin thermostat, the temperature of which is the local electronic temperature. The model is applied to a 10 keV cascade simulation for Fe.

Keywords

radiation effectselectron-phonon interactionsFe
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 981: Symposium JJ – Structural and Refractory Materials for Fusion and Fission Technologies , 2006 , 0981-JJ04-06
Copyright
Copyright © Materials Research Society 2007

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References

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