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

摘要: 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 process, energy transfer from ions electrons may be important, yet there continued uncertainty over how accurately incorporate such effects MD. We introduce new based quantum mechanical Ehrenfest approximation evaluate different methods accounting for electronic losses. Our results suggest that damping force proportional velocity sufficient model most low cascades. also find, however, larger rate seen when ionic kinetic confined focused sequence collisions. A viscous coefficient dependent local atomic environment shown an excellent losses metals.