An atomic strings model for a screw dislocation in iron: implications for the development of interatomic potentials

Full text: Thermally activated motion of screw dislocations is the rate-determining mechanism for plastic deformation and fracture of body centred cubic (bcc) metals and alloys. Recent experimental observations by S.G. Roberts' group at Oxford showed that ductile-brittle behaviour of bcc vanadium, tungsten, pure iron, and iron-chromium alloys is controlled by an Arrhenius process in which the energy for thermal activation is proportional to the formation energy for a double kink on a b= 1/2 <111> screw dislocation, where b is the Burgers vector of the dislocation. Interpreting these experimental observations and extending the analysis to the case of irradiated materials requires developing a full quantitative treatment for perfect and kinked screw dislocations. Modelling screw dislocations also presents a challenge for the development of interatomic potentials. Recent density functional theory (DFT) calculations have revealed that the ground-state structure of the core of screw dislocations in all the bcc transition metals is non-degenerate and symmetric, whereas inter-atomic potentials used in molecular dynamics simulations for these metals often predict a degenerate, symmetry-broken core-structure. In this work we show how, by treating the structure of a screw dislocation within a multistring Frenkel-Kontorova model, we can develop a criterion that guarantees the correct symmetric core of the dislocation. Extending this treatment, we find a systematic recipe for constructing Finnis-Sinclair-type potentials that are able, as a matter of routine, produce non-degenerate core structures of 1/2 <111> screw dislocations. Modelling thermally activated mobility of screw dislocations also requires that the transition pathway between stable core positions of a dislocation is accurately reproduced. DFT data indicates that the shape of the 'Peierls energy barrier' is a single-hump curve, including transitional configurations close to the so-called 'hard' structure. Interatomic potentials have, up to now, produced a double-hump energy barrier for the transition pathway. In this work we investigate the role of the strength and the range of effective inter-string interactions in terms of their effect on the shape of the Peierls energy barrier. (author)