MatterialLetter_"Self-diffusion in Symmetrical Tilt <100> Grain Boundaries in Tungsten: Molecular dynamics simulation"

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.