MatterialLetter_"Self-diffusion in Symmetrical Tilt <100> Grain Boundaries in Tungsten: Molecular dynamics simulation"
Description
The repository presents data used and obtained as a result of the work on modeling grain boundary self-diffusion in tungsten. The data is presented as follows: The 'Jup_*.ipynb' file format contains code written in the JupyterNotebook development environment for processing data obtained as a result of modeling Description of the files: 'Jup_PointDefect.ipynb' - Processing of the results of calculations of point defects; 'Jup_General.ipynb' - Processing of the results of the diffusion calculation; 'Jup_Int.ipynb' - Processing of the results of the diffusion calculation by the interstitial mechanism; 'Jup_Vac.ipynb' - Processing of the results of the diffusion calculation by the vacancy mechanism; To reproduce the simulation, you need to install the LAMMPS program and run it according to the startup rule; Folders: '1_Diffuse' - contains data on the calculation of diffusion: * Folder 'Input_DATA' - contains the input diffusion calculation file for each mechanism; * Folder 'Output_DATA' - contains the text output of this simulation; '1_PD' - Contains data for point defect calculations (VFE- vacancies, IFE - interstitil (SIA)): * 'IFE_Run_001.ipynb' and 'VFE_Run_001.ipynb' - contains the code that implements the automated calculation of point defects. * Folder 'VacForEn_data' and 'IntForEn_data' - contain the output files of point defect calculations; '1_Structure' - Contains data for calculating the structure of the GB: * Folder 'Structure' - Contains the structure of the GB corresponding to the minimum formation energy; * Folder 'y-Surf_DATA' - Contains input files for calculating and obtaining the minimum energy structure using the y-surface method; 'CSV_Data' - contains output data processed in Python in .csv format; 'Picture' - содержит картинки графиков полученные обработкой в JupyterNotebook; P.S. The calculations were performed using an AMD Ryzen9 5950x processor and an NVIDIA RTX 3060 graphics accelerator.
Files
Steps to reproduce
To reproduce the simulation, you need to install the LAMMPS program and run it according to the startup rule (https://github.com/lammps/lammps); Folders: '1_Diffuse' - contains data on the calculation of diffusion: * Folder 'Input_DATA' - contains the input diffusion calculation file for each mechanism: *'in.INT_SelfDiff_001' - Input file in LAMMPS format for calculating self-diffusion by the interstitil mechanism; *'in.VAC_SelfDiff_001' - Input file in LAMMPS format for calculating self-diffusion by the vacancy mechanism; '1_PD' - Contains data for point defect calculations (VFE- vacancies, IFE - interstitil (SIA)): * 'IFE_Run_001.ipynb' and 'VFE_Run_001.ipynb' - contains the code that implements the automated calculation of point defects. '1_Structure' - Contains data for calculating the structure of the GB: * Folder 'y-Surf_DATA' - Contains input files in LAMMPS format ('in.001_GB_CreateMasterRace') for calculating and obtaining the minimum energy structure using the y-surface method;