Dynamics of self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation

This study concerns a molecular dynamics (MD) simulation, using the embedded-atom method (EAM), of the self-diffusion of an interstitial in the bcc metal tungsten (W) at 2000 K. It is found that the interstitial moves only along (111) diagonals and that the switches to other nonparallel directions take place through a two-dimensional process. The (011) dumb-bell is central to this process. Movement along the (111) diagonals takes place through (111) crowdions occupying 2-6 lattice sites. The probabilities of a direction switch and a move are 0.249 and 0.751, respectively. Translating the complicated movement mechanism into the simple picture of interstitial hopping between lattice points, the diffusion velocity is calculated to be 520 m s(-1), and the activation energy for the interstitial self-diffusion is calculated to be 0.54 eV/interstitial.