J le Page et al 2009 New J. Phys. 11 013004 doi:10.1088/1367-2630/11/1/013004
How good is damped molecular dynamics as a method to simulate radiation damage in metals?
J le Page, D R Mason1, C P Race and W M C Foulkes
Show affiliationsClassical 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.
- PACS
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- Dates
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Issue 1 (January 2009)
Received 28 August 2008
Published 7 January 2009
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How good is damped molecular dynamics as a method to simulate radiation damage in metals?
J le Page et al 2009 New J. Phys. 11 013004
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