Physics
Scientific paper
Jan 2009
adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=2009njph...11a3004l&link_type=abstract
New Journal of Physics, Volume 11, Issue 1, pp. 013004 (2009).
Physics
14
Scientific paper
Classical molecular dynamics (MD) is a frequently used technique in the study of radiation damage cascades because it provides information on very small time and length scales inaccessible to experiment. In a radiation damage process, energy transfer from ions to electrons may be important, yet there is continued uncertainty over how to accurately incorporate such effects in MD. We introduce a new technique based on the quantum mechanical Ehrenfest approximation to evaluate different methods of accounting for electronic losses. Our results suggest that a damping force proportional to velocity is sufficient to model energy transfer from ions to electrons in most low energy cascades. We also find, however, that a larger rate of energy transfer is seen when the ionic kinetic energy is confined to a focused sequence of collisions. A viscous damping coefficient dependent on the local atomic environment is shown to be an excellent model for electronic energy losses in low energy cascades in metals.
Foulkes W. M. C.
le Page J.
Mason D. R.
Race C. P.
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