Self-interstitial structures in body-centred-cubic W studied by molecular dynamics simulation

This paper reports a simulation study of the detailed structure of an interstitial in a body-centred-cubic (bcc) metal, tungsten (W), using molecular dynamics and the embedded-atom method. Several distinct configurations can be discerned, including the well-known split-interstitial [011] dumb-bell. The [111] crowdion is also observed, as is a set of similar, one-dimensional, defect configurations. These are grouped into a proposed classification scheme, in which the traditional crowdion is revealed as part of a whole family. The defect energies of the various configurations are computed, and comparisons are made with bce iron (Fe) results. The [011] dumb-bell is the energetically most favourable configuration in W. It is found to have a radius of approximately one W lattice constant, 3.16 Angstrom.