Dataset for article - Dislocation dynamics in Ni: Parameterising dislocation trajectories from atomistic simulations

Data supporting findings in "Dislocation dynamics in Ni: Parameterising dislocation trajectories from atomistic simulations". In this work, 8 identical Molecular Dynamics (MD) simulations of edge dislocations in pure Nickel were run and analysed, where dislocation positions were extracted and each dislocation is tracked for further analysis. Each simulation only differs in the random seed used for setting the initial atom velocities. Files needed to reproduce a specific simulation can be found in the directories provided in data.zip:

• fr_18430
• fr_27743
• fr_44345
• fr_46165
• fr_54382
• fr_54992
• fr_97181
• fr_98232

The random seed needed to set the initial velocities of the atoms are set in the LAMMPS script. The log files generated by LAMMPS are provided for the different stages of a given simulation in the LAMMPS_logs sub-directories. The corresponding output files from the OVITO DXA are also included in the sub-directory Ni_disloc_const. The files  disloc_data_*.ca contain the raw output from the OVITO DXA and can be opened directly in OVITO. The disloc_data_*.txt files contain information extracted from the OVITO DXA in a format that can be read in and processed by the dislocation tracking code (https://github.com/geraldineanis/DislocCode/tree/v1.0.0). The wildcard character "*" is replaced with the simulation timestep. In each directory, the dislocation position vs. time data is included as a text file named perfect_pos_<seed>.txt. The Mishin 2004 EAM interatomic potential file NiAl_Mishin_2004.eam.alloy used to generate the data is also provided.

Additional simulations were carried out at a range of applied shear stresses (20 MPa - 50 MPa). Files needed to reproduce theses simulations are provided in data_stress.zip and follow the same format described above.

The data provided here was generated with the LAMMPS/29Sep2021-kokkos module on the SULIS Tier 2 HPC platform, which has been built with the OpenMP backend of the kokkos package and uses the foss-2021b toolchain (https://docs.easybuild.io/common-toolchains/). For further information, please refer to https://sulis-hpc.github.io/appnotes/lammps.html.

For more details on the calculations, please refer to the publication (in preparation). Please refer to the GitHub repository at https://github.com/geraldineanis/DislocCode/tree/v1.0.0 for the analysis tools developed and for detailed instructuctions for their use.