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

Conference · Tue Jul 01 04:00:00 EDT 2008

OSTI ID:21091565

Duffy, Dorothy ^[1]; Rutherford, Alexis ^[1]

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1. Physics and Astronomy, UCL, London (United Kingdom)

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. (authors)

• Research Organization: Materials Research Society, 506 Keystone Drive, Warrendale, PA, 15086-7573 (United States)
• OSTI ID: 21091565
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
DIFFUSION EQUATIONS
ELECTRON-ION COLLISIONS
ELECTRON-ION COUPLING
ELECTRON-PHONON COUPLING
EXCITATION
KEV RANGE 01-10
MOLECULAR DYNAMICS METHOD
PHYSICAL RADIATION EFFECTS
SIMULATION
THERMOSTATS