README: Polymorphic Structure of a-type Screw Dislocation Cores in alpha-Ti

https://doi.org/10.5061/dryad.8cz8w9gx5

This dataset contains LAMMPS files of (meta-)stable morphologies of screw dislocation cores in α-Ti as described by Hennig's MEAM potential. It contains the stable core configurations under a compressive non-Schmid stress of 0, 250, 500, 750, and 1000 MPa applied in the [1-100] direction.
The stable core morphologies were obtained with the ESP method or with the NEB core search method.

Description of the data and file structure

Each file is named according to the core periodicity, the stress state, and the core morphology. For instance, the file 1b_sNS_500_m1 is a supercell with a m1-type core that has a 1b-periodicity with a compressive non-Schmid stress of 500 MPa applied in the [1-100] direction. The file 2b_sNS_750_coremu1 is a supercell with a mu1-type core that has a 2b-periodicity with a compressive non-Schmid stress of 750 MPa applied in the [1-100] direction.
The reference supercells (perfect crystal in the same stress state as the dislocated cells) used to build the dislocated cells are also in this dataset, named after their stress state. 1b_sNS_500_Ref is a perfect crystal under a 500 MPa compressive stress in the [1-100] direction.

Each file is in a LAMMPS data format. The number of atoms, number of atom types, periodicity vectors, and corresponding mass for the atom types first appear in that order. It is followed by 4 columns containing the ID number, the type, and the coordinates (x, y, z) of each atom.