How good is damped molecular dynamics as a method to simulate radiation damage in metals?

Abstract

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.