Energetics of the nucleation and glide of disconnection modes in symmetric tilt grain boundaries (supplementary data)
Description
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: Sigma<sigma value of GB>size<size of system in term of 2*<CSLperiod>_b<burgers vector of disconnection mode>h<step height of disconnection mode>_parts<number of partitions used for NEB calculation>_<string indicating if we used intermediate disconnection images or not>.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.
Files
Steps to reproduce
The data can be obtained by using the code provided at github repository https://github.com/hjoshi9/GB_kinetics.git.
Institutions
- University of IowaIA, Iowa City