Polymorphic structure of a-type screw dislocation cores in alpha-Ti

<p class="p1">The dislocation core structure has a significant role in determining the dominant slip plane and the magnitude of the Peierls stress for a dislocation. An important challenge when studying dislocation cores is to determine the stable and metastable core morphologies, and then relate these structures to the dynamics of the dislocations. This study introduces a method for identifying core structures that are metastable at zero temperature. Application of this method to ⟨a⟩-type screw dislocations in α-Ti (as described using an empirical potential) reveals a multitude of (meta-)stable non-planar cores. </p> <p>This dataset contains the LAMMPS files for all the (meta-)stable morphologies of screw dislocation cores in α-Ti as described by Hennig's MEAM potential identified in this study. We identified stable core configurations for an ⟨a⟩-type screw dislocation under a compressive non-Schmid stress of 0, 250, 500, 750, and 1000 MPa applied in the [1-100] direction.</p>