Energetics of the nucleation and glide of disconnection modes in symmetric tilt grain boundaries (supplementary data)

This data provides the energies calculated for motion of 3 Symmetric Tilt Grain Boundaries (tilt axis [001]) for Copper with disconnections as the underlying mechanism. We provide the energies for 3 disconnection modes for each of the GB. The data shown here was generated using LAMMPS Nudged Elastic Band (neb) module. The input images provided to neb were generated using the methodology described in the paper by the same name.

The nomenclature of file is as follows:
Sigmasize_bh_parts_.txt

The last string can have two options:
intermediateImages : This shows that the data presented here was with intermediate images provided to the NEB calculations. The construction of these intermediate images is discussed in detail in the paper.
initial2final : This shows that the results given were generated by providing the initial and final images to the system.

Each file consists of 2 columns: The first showing the step number while the other shows the energy of the system at that step.
The step number is analogous to reaction coordinate obtained from neb.