SciTech Connect

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

Including the Effects of Electronic Excitations and Electron-Phonon Coupling in Cascade Simulations 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)
Authors: ;
Publication Date:
OSTI Identifier:21091565
Resource Type:Conference
Resource Relation:Conference: Symposium on Structural and Refractory Materials for Fusion and Fission Technologies, Boston, MA (United States), 28-30 Nov 2006; Other Information: Country of input: France; Related Information: In: Proceedings of the Symposium on Structural and Refractory Materials for Fusion and Fission Technologies, by Aktaa, J. [ed. Forschungszentrum Karlsruhe GmbH, Institute for Materials Research II, Postfach 3640, 76021 Karlsruhe (Germany)]; Samaras, M. [ed. Paul Scherrer Institute, Nuclear Energy and Safety, CH-5232 Villigen PSI (Switzerland)]; Serrano de Caro, M. [ed. Lawrence Livermore National Laboratory, Chemical Biology and Nuclear Science Division, L-632, P.O. Box 808, Livermore, CA 94550 (United States)]; Victoria, M. [ed. Polytechnic University of Madrid, Instituto de Fusion Nuclear, J. Gutierrez Abascal 2, 28006 Madrid (Spain)]; Wirth, B. [ed. University of California-Berkeley, Nuclear Engineering Dept., Berkeley, CA 94720-1730 (United States)], v. 981E, 112 pages.
Research Org:Materials Research Society, 506 Keystone Drive, Warrendale, PA, 15086-7573 (United States)
Country of Publication:United States
Language:English
Subject: 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