2023/10/02 by Geraldine Anis, Anis, Geraldine, Thomas Hudson +3
Engineering · Materials Science · #Advanced Materials Characterization Techniques #FOS: Physical sciences #High Temperature Alloys and Creep #Materials Science (cond-mat.mtrl-sci) #Metallurgical and Alloy Processes
paper · pdf · doi:10.48550/arxiv.2310.01239
openalex publication_date 2023/10/02 · openalex created_date 2023/10/04 · openalex updated_date 2026/07/28
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: fr18430 fr27743 fr44345 fr46165 fr54382 fr54992 fr97181 fr98232 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 LAMMPSlogs sub-directories. The corresponding output files from the OVITO DXA are also included in the sub-directory Nidislocconst. The files dislocdata_*.ca contain the raw output from the OVITO DXA and can be opened directly in OVITO. The dislocdata_*.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 perfectpos_<seed>.txt. The Mishin 2004 EAM interatomic potential file NiAlMishin2004.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 datastress.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.