2027 Molecular dynamics simulation of interaction of copper precipitates and screw dislocation in iron

Abstract

Molecular dynamics simulations of interaction between a copper precipitate and a screw dislocation in iron were performed. The copper precipitates are considered as a harmful element in the neutron irradiation embrittlement of reactor pressure vessel steels. In the simulations, we applied a shear stress to atomic model, and gradually increase until the screw dislocation cuts through the copper precipitate. Then we investigated the critical resolved shear stress (CRSS) and the mechanism to break away from the copper precipitate.