Strong trapping and slow diffusion of helium in a tungsten grain boundary

Abstract We have investigated the segregation, trapping and diffusion of He in a ∑3 {111} W grain boundary (GB) using combined techniques of ab initio and classical atomistic simulations. We show that, with an average segregation energy of −3.20 eV, the strong He trapping can be attributed to a GB interstitial trapping or a vacancy trapping mechanism, while an average energy barrier of 1.97 eV leads to a slow diffusion of He in the GB plane. We further reveal by molecular dynamics simulations that the He diffusion will be dictated by GB migration through the motion of GB disconnections. Interestingly, we also observe a He-induced GB structural transition in classical simulations. The present work suggests that the GB does not provide fast transport channel for He, providing useful reference for the possible application of polycrystalline W under He irradiation in advanced nuclear fusion reactors.