First-Principles Study on the Mobility of Screw Dislocations in BCC Iron

The fully two-dimensional Peierls barrier map of screw dislocations in BCC iron has been calculated using the first principles method to identify the migration path of a dislocation core. An efficient method to correct the effect of the finite size cell used in the first principles method on the energy of a lattice defect was devised to determine the accurate barrier profile. We find that the migration path is close to a straight line which is confined in a $\{110\}$ plane and the Peierls barrier profile is single-humped. This result clarifies a reason that the existing empirical potentials of BCC iron fail to predict the correct mobility path. A line tension model, incorporating these first principles calculation results, is used to predict the kink activation energy to be 0.73 eV in agreement with experiment.