Modelling radiation effects at grain boundaries in bcc iron

Abstract

Symmetrical tilt grain boundary structures have been statically simulated in bcc iron using a many body potential of the Finnis–Sinclair form. Different tilt angles were considered and the structures relaxed to the local minimum energy configurations using molecular dynamics. The resulting grain boundaries are classified in terms of their energy and structure. Collision cascades are initiated in the structure by imparting initial energy to a single particle and the interaction of the cascade with the grain boundary has been studied again by using molecular dynamics simulations. The effect of the cascade interaction with one symmetrical tilt grain boundary is reported.